Molecule SMILES: O=CC1NC1CC1CC1
Rotational constants A, B, C (GHz): 4.003, 0.75685, 0.70287
Dipole moment mu (Debye): 3.2805
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1633.799
Zero-point vibrational energy (Hartree): 0.170218
Internal energy at 0 K (Hartree): -403.115651
Internal energy at 298.15 K (Hartree): -403.106459
Enthalpy at 298.15 K (Hartree): -403.105515
Free energy at 298.15 K (Hartree): -403.150838
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1905.621841236
Atomization energy at 298.15 K (kcal/mol): -1917.629225951
Atomization enthalpy at 298.15 K (kcal/mol): -1928.891129974
Atomization free energy at 298.15 K (kcal/mol): -1771.4535144371