Molecule SMILES: O=CC1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.39056, 1.1008, 1.01468
Dipole moment mu (Debye): 2.1631
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1215.4453
Zero-point vibrational energy (Hartree): 0.147085
Internal energy at 0 K (Hartree): -401.892375
Internal energy at 298.15 K (Hartree): -401.884412
Enthalpy at 298.15 K (Hartree): -401.883468
Free energy at 298.15 K (Hartree): -401.925237
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1765.8567616661
Atomization energy at 298.15 K (kcal/mol): -1776.858249454
Atomization enthalpy at 298.15 K (kcal/mol): -1786.934161467
Atomization free energy at 298.15 K (kcal/mol): -1643.600438214