Molecule SMILES: N=C1CC2CCCC2O1
Rotational constants A, B, C (GHz): 3.37044, 1.33607, 1.13783
Dipole moment mu (Debye): 3.3502
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1132.9835
Zero-point vibrational energy (Hartree): 0.174648
Internal energy at 0 K (Hartree): -403.196258
Internal energy at 298.15 K (Hartree): -403.188726
Enthalpy at 298.15 K (Hartree): -403.187781
Free energy at 298.15 K (Hartree): -403.228726
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1956.203459199
Atomization energy at 298.15 K (kcal/mol): -1969.252508854
Atomization enthalpy at 298.15 K (kcal/mol): -1980.513785368
Atomization free energy at 298.15 K (kcal/mol): -1820.328935429