Molecule SMILES: O=C1CN2CC12C1CC1
Rotational constants A, B, C (GHz): 2.77628, 1.52228, 1.18865
Dipole moment mu (Debye): 1.9158
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1081.4046
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -401.907151
Internal energy at 298.15 K (Hartree): -401.899199
Enthalpy at 298.15 K (Hartree): -401.898255
Free energy at 298.15 K (Hartree): -401.940118
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1775.12883465
Atomization energy at 298.15 K (kcal/mol): -1786.1372250371
Atomization enthalpy at 298.15 K (kcal/mol): -1796.21313705
Atomization free energy at 298.15 K (kcal/mol): -1652.938399643