Molecule SMILES: N=COC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.27009, 0.90497, 0.88919
Dipole moment mu (Debye): 3.3421
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1337.9212
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -401.865373
Internal energy at 298.15 K (Hartree): -401.857767
Enthalpy at 298.15 K (Hartree): -401.856822
Free energy at 298.15 K (Hartree): -401.89875
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1748.912763648
Atomization energy at 298.15 K (kcal/mol): -1760.138272149
Atomization enthalpy at 298.15 K (kcal/mol): -1770.213556653
Atomization free energy at 298.15 K (kcal/mol): -1626.979607331