Molecule SMILES: O=CC1=CCN2CC1C2
Rotational constants A, B, C (GHz): 3.45375, 1.34212, 1.13094
Dipole moment mu (Debye): 2.4056
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1094.0631
Zero-point vibrational energy (Hartree): 0.149883
Internal energy at 0 K (Hartree): -401.933392
Internal energy at 298.15 K (Hartree): -401.92625
Enthalpy at 298.15 K (Hartree): -401.925306
Free energy at 298.15 K (Hartree): -401.965005
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1791.5952983191
Atomization energy at 298.15 K (kcal/mol): -1803.111970996
Atomization enthalpy at 298.15 K (kcal/mol): -1813.187883009
Atomization free energy at 298.15 K (kcal/mol): -1668.5552161261