Molecule SMILES: CC1=CN(CC1)C=O
Rotational constants A, B, C (GHz): 4.32189, 1.39824, 1.078
Dipole moment mu (Debye): 4.122
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1083.3463
Zero-point vibrational energy (Hartree): 0.14271
Internal energy at 0 K (Hartree): -363.908366
Internal energy at 298.15 K (Hartree): -363.900293
Enthalpy at 298.15 K (Hartree): -363.899348
Free energy at 298.15 K (Hartree): -363.941734
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1679.739309033
Atomization energy at 298.15 K (kcal/mol): -1689.782590578
Atomization enthalpy at 298.15 K (kcal/mol): -1699.265506586
Atomization free energy at 298.15 K (kcal/mol): -1566.92762354