Molecule SMILES: CN1C=CCCOC1=O
Rotational constants A, B, C (GHz): 2.6543, 1.6222, 1.07901
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1116.0424
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -439.128183
Internal energy at 298.15 K (Hartree): -439.119777
Enthalpy at 298.15 K (Hartree): -439.118833
Free energy at 298.15 K (Hartree): -439.161602
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1777.152551175
Atomization energy at 298.15 K (kcal/mol): -1787.8754249671
Atomization enthalpy at 298.15 K (kcal/mol): -1797.95133698
Atomization free energy at 298.15 K (kcal/mol): -1654.9897265641