Molecule SMILES: O=CCC12CN1CC2
Rotational constants A, B, C (GHz): 5.06403, 1.24855, 1.13658
Dipole moment mu (Debye): 2.0859
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1058.4352
Zero-point vibrational energy (Hartree): 0.141576
Internal energy at 0 K (Hartree): -363.823933
Internal energy at 298.15 K (Hartree): -363.816259
Enthalpy at 298.15 K (Hartree): -363.815315
Free energy at 298.15 K (Hartree): -363.856935
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1626.7568416361
Atomization energy at 298.15 K (kcal/mol): -1637.0504992721
Atomization enthalpy at 298.15 K (kcal/mol): -1646.534042789
Atomization free energy at 298.15 K (kcal/mol): -1513.7154878491