Molecule SMILES: O=CC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.4575, 1.49044, 1.44431
Dipole moment mu (Debye): 1.0357
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 962.2917
Zero-point vibrational energy (Hartree): 0.150467
Internal energy at 0 K (Hartree): -401.950672
Internal energy at 298.15 K (Hartree): -401.94388
Enthalpy at 298.15 K (Hartree): -401.942936
Free energy at 298.15 K (Hartree): -401.982073
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1802.4386538391
Atomization energy at 298.15 K (kcal/mol): -1814.1749546661
Atomization enthalpy at 298.15 K (kcal/mol): -1824.250866679
Atomization free energy at 298.15 K (kcal/mol): -1679.2655397381