Molecule SMILES: O=CCC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.59268, 0.96098, 0.85047
Dipole moment mu (Debye): 1.2759
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1391.4112
Zero-point vibrational energy (Hartree): 0.169621
Internal energy at 0 K (Hartree): -403.112639
Internal energy at 298.15 K (Hartree): -403.103409
Enthalpy at 298.15 K (Hartree): -403.102465
Free energy at 298.15 K (Hartree): -403.147611
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1903.7317841281
Atomization energy at 298.15 K (kcal/mol): -1915.7153235011
Atomization enthalpy at 298.15 K (kcal/mol): -1926.977227524
Atomization free energy at 298.15 K (kcal/mol): -1769.4285428941