Molecule SMILES: O=C1NCC1CC1CC1
Rotational constants A, B, C (GHz): 3.48781, 0.94176, 0.81719
Dipole moment mu (Debye): 3.3741
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1446.1756
Zero-point vibrational energy (Hartree): 0.17154
Internal energy at 0 K (Hartree): -403.159093
Internal energy at 298.15 K (Hartree): -403.150149
Enthalpy at 298.15 K (Hartree): -403.149205
Free energy at 298.15 K (Hartree): -403.193655
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1932.882087214
Atomization energy at 298.15 K (kcal/mol): -1945.0450941611
Atomization enthalpy at 298.15 K (kcal/mol): -1956.306998184
Atomization free energy at 298.15 K (kcal/mol): -1798.32156729