Molecule SMILES: C1CC(C1)C(=O)NC=N
Rotational constants A, B, C (GHz): 5.01215, 0.75876, 0.73461
Dipole moment mu (Debye): 1.697
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1593.7209
Zero-point vibrational energy (Hartree): 0.160548
Internal energy at 0 K (Hartree): -419.238232
Internal energy at 298.15 K (Hartree): -419.229224
Enthalpy at 298.15 K (Hartree): -419.22828
Free energy at 298.15 K (Hartree): -419.27365
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1833.938350621
Atomization energy at 298.15 K (kcal/mol): -1845.172016739
Atomization enthalpy at 298.15 K (kcal/mol): -1855.840924757
Atomization free energy at 298.15 K (kcal/mol): -1706.292352368