Molecule SMILES: O=CC1C2CCCN12
Rotational constants A, B, C (GHz): 3.70745, 1.57273, 1.54574
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 905.0202
Zero-point vibrational energy (Hartree): 0.143576
Internal energy at 0 K (Hartree): -363.850222
Internal energy at 298.15 K (Hartree): -363.843082
Enthalpy at 298.15 K (Hartree): -363.842138
Free energy at 298.15 K (Hartree): -363.88184
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1643.253425737
Atomization energy at 298.15 K (kcal/mol): -1653.882173179
Atomization enthalpy at 298.15 K (kcal/mol): -1663.3657166959
Atomization free energy at 298.15 K (kcal/mol): -1529.3435994941