Molecule SMILES: CCCC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.06322, 1.05556, 0.86891
Dipole moment mu (Debye): 2.423
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1393.1274
Zero-point vibrational energy (Hartree): 0.170304
Internal energy at 0 K (Hartree): -403.128585
Internal energy at 298.15 K (Hartree): -403.11956
Enthalpy at 298.15 K (Hartree): -403.118616
Free energy at 298.15 K (Hartree): -403.162876
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1913.7380426421
Atomization energy at 298.15 K (kcal/mol): -1925.8502213601
Atomization enthalpy at 298.15 K (kcal/mol): -1937.112125383
Atomization free energy at 298.15 K (kcal/mol): -1779.0074677791