Molecule SMILES: N=COC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.25069, 1.11042, 1.04821
Dipole moment mu (Debye): 3.4876
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1185.9497
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -401.9088
Internal energy at 298.15 K (Hartree): -401.901143
Enthalpy at 298.15 K (Hartree): -401.900199
Free energy at 298.15 K (Hartree): -401.941457
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1776.163596991
Atomization energy at 298.15 K (kcal/mol): -1787.357102533
Atomization enthalpy at 298.15 K (kcal/mol): -1797.433014546
Atomization free energy at 298.15 K (kcal/mol): -1653.778634194