Molecule SMILES: N=C1CC2(CC2)CCO1
Rotational constants A, B, C (GHz): 2.80645, 1.40708, 1.08747
Dipole moment mu (Debye): 3.1552
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1159.863
Zero-point vibrational energy (Hartree): 0.172958
Internal energy at 0 K (Hartree): -403.159201
Internal energy at 298.15 K (Hartree): -403.151159
Enthalpy at 298.15 K (Hartree): -403.150215
Free energy at 298.15 K (Hartree): -403.191842
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1932.949858186
Atomization energy at 298.15 K (kcal/mol): -1945.6788782511
Atomization enthalpy at 298.15 K (kcal/mol): -1956.940782274
Atomization free energy at 298.15 K (kcal/mol): -1797.183893473