Molecule SMILES: N=COC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.52311, 1.0373, 1.01526
Dipole moment mu (Debye): 3.401
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1277.9053
Zero-point vibrational energy (Hartree): 0.17252
Internal energy at 0 K (Hartree): -403.148627
Internal energy at 298.15 K (Hartree): -403.140352
Enthalpy at 298.15 K (Hartree): -403.139408
Free energy at 298.15 K (Hartree): -403.182405
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1926.31457802
Atomization energy at 298.15 K (kcal/mol): -1938.897388488
Atomization enthalpy at 298.15 K (kcal/mol): -1950.159292511
Atomization free energy at 298.15 K (kcal/mol): -1791.26209104