Molecule SMILES: OC1C=CCCN2CC12
Rotational constants A, B, C (GHz): 2.45034, 1.64777, 1.1662
Dipole moment mu (Debye): 2.204
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1100.8011
Zero-point vibrational energy (Hartree): 0.172481
Internal energy at 0 K (Hartree): -403.112356
Internal energy at 298.15 K (Hartree): -403.104166
Enthalpy at 298.15 K (Hartree): -403.103222
Free energy at 298.15 K (Hartree): -403.144902
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1903.554199081
Atomization energy at 298.15 K (kcal/mol): -1916.1903478141
Atomization enthalpy at 298.15 K (kcal/mol): -1927.452251837
Atomization free energy at 298.15 K (kcal/mol): -1767.7286210131