Molecule SMILES: N=C1CC2CC2CCO1
Rotational constants A, B, C (GHz): 2.66088, 1.52989, 1.07493
Dipole moment mu (Debye): 3.0646
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1144.3788
Zero-point vibrational energy (Hartree): 0.173643
Internal energy at 0 K (Hartree): -403.149601
Internal energy at 298.15 K (Hartree): -403.141699
Enthalpy at 298.15 K (Hartree): -403.140755
Free energy at 298.15 K (Hartree): -403.182088
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1926.9257717861
Atomization energy at 298.15 K (kcal/mol): -1939.7426431111
Atomization enthalpy at 298.15 K (kcal/mol): -1951.004547134
Atomization free energy at 298.15 K (kcal/mol): -1791.0631706871