Molecule SMILES: CC1NC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.33884, 1.59404, 1.30998
Dipole moment mu (Debye): 3.5765
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 998.7414
Zero-point vibrational energy (Hartree): 0.152895
Internal energy at 0 K (Hartree): -381.144744
Internal energy at 298.15 K (Hartree): -381.135549
Enthalpy at 298.15 K (Hartree): -381.134605
Free energy at 298.15 K (Hartree): -381.178273
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1679.121840177
Atomization energy at 298.15 K (kcal/mol): -1689.3489818591
Atomization enthalpy at 298.15 K (kcal/mol): -1699.425521381
Atomization free energy at 298.15 K (kcal/mol): -1559.417595828