Molecule SMILES: C1CC1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.37115, 1.53794, 1.15175
Dipole moment mu (Debye): 1.0066
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1028.1466
Zero-point vibrational energy (Hartree): 0.131437
Internal energy at 0 K (Hartree): -379.941121
Internal energy at 298.15 K (Hartree): -379.933223
Enthalpy at 298.15 K (Hartree): -379.932279
Free energy at 298.15 K (Hartree): -379.974683
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1551.689194984
Atomization energy at 298.15 K (kcal/mol): -1560.953110351
Atomization enthalpy at 298.15 K (kcal/mol): -1569.843657863
Atomization free energy at 298.15 K (kcal/mol): -1445.376620204