Molecule SMILES: O=C1CN2CC1C1CC21
Rotational constants A, B, C (GHz): 3.27519, 1.66676, 1.49321
Dipole moment mu (Debye): 2.2057
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 929.8933
Zero-point vibrational energy (Hartree): 0.151278
Internal energy at 0 K (Hartree): -401.937845
Internal energy at 298.15 K (Hartree): -401.931435
Enthalpy at 298.15 K (Hartree): -401.930491
Free energy at 298.15 K (Hartree): -401.96839
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1794.389595896
Atomization energy at 298.15 K (kcal/mol): -1806.3656051611
Atomization enthalpy at 298.15 K (kcal/mol): -1816.441517174
Atomization free energy at 298.15 K (kcal/mol): -1670.679334091