Molecule SMILES: CC1(C)CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.04111, 1.16421, 1.03734
Dipole moment mu (Debye): 4.4595
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1235.9092
Zero-point vibrational energy (Hartree): 0.158143
Internal energy at 0 K (Hartree): -419.239787
Internal energy at 298.15 K (Hartree): -419.230316
Enthalpy at 298.15 K (Hartree): -419.229371
Free energy at 298.15 K (Hartree): -419.274086
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1834.914127116
Atomization energy at 298.15 K (kcal/mol): -1845.8572565671
Atomization enthalpy at 298.15 K (kcal/mol): -1856.5255370761
Atomization free energy at 298.15 K (kcal/mol): -1706.565946292