Molecule SMILES: O=CC1CC2C3C1CN23
Rotational constants A, B, C (GHz): 3.89904, 1.26068, 1.16807
Dipole moment mu (Debye): 1.1592
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1076.7071
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -401.915761
Internal energy at 298.15 K (Hartree): -401.908519
Enthalpy at 298.15 K (Hartree): -401.907575
Free energy at 298.15 K (Hartree): -401.94801
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1780.53168714
Atomization energy at 298.15 K (kcal/mol): -1791.9856089171
Atomization enthalpy at 298.15 K (kcal/mol): -1802.06152093
Atomization free energy at 298.15 K (kcal/mol): -1657.890700671