Molecule SMILES: CC1CC=CCN=CO1
Rotational constants A, B, C (GHz): 2.54304, 1.54282, 1.04899
Dipole moment mu (Debye): 2.3293
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1174.1865
Zero-point vibrational energy (Hartree): 0.171741
Internal energy at 0 K (Hartree): -403.14764
Internal energy at 298.15 K (Hartree): -403.139114
Enthalpy at 298.15 K (Hartree): -403.13817
Free energy at 298.15 K (Hartree): -403.180532
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1925.6952266371
Atomization energy at 298.15 K (kcal/mol): -1938.1205323461
Atomization enthalpy at 298.15 K (kcal/mol): -1949.382436369
Atomization free energy at 298.15 K (kcal/mol): -1790.0867666831