Molecule SMILES: CC1=NCCC(O1)C=O
Rotational constants A, B, C (GHz): 3.11303, 1.16914, 0.88377
Dipole moment mu (Debye): 0.9095
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1289.4802
Zero-point vibrational energy (Hartree): 0.146688
Internal energy at 0 K (Hartree): -439.118045
Internal energy at 298.15 K (Hartree): -439.109131
Enthalpy at 298.15 K (Hartree): -439.108187
Free energy at 298.15 K (Hartree): -439.152663
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1770.790864933
Atomization energy at 298.15 K (kcal/mol): -1781.194964153
Atomization enthalpy at 298.15 K (kcal/mol): -1791.270876166
Atomization free energy at 298.15 K (kcal/mol): -1649.3804236131