Molecule SMILES: O=CC(C1CC1)N1CC1
Rotational constants A, B, C (GHz): 2.00491, 1.45449, 0.9175
Dipole moment mu (Debye): 2.5303
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1299.1145
Zero-point vibrational energy (Hartree): 0.169225
Internal energy at 0 K (Hartree): -403.104571
Internal energy at 298.15 K (Hartree): -403.095244
Enthalpy at 298.15 K (Hartree): -403.0943
Free energy at 298.15 K (Hartree): -403.139742
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1898.6690415161
Atomization energy at 298.15 K (kcal/mol): -1910.591712516
Atomization enthalpy at 298.15 K (kcal/mol): -1921.853616539
Atomization free energy at 298.15 K (kcal/mol): -1764.4906745731