Molecule SMILES: O=C1NC2CCCC12
Rotational constants A, B, C (GHz): 3.68195, 1.99491, 1.62581
Dipole moment mu (Debye): 3.7309
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 830.6742
Zero-point vibrational energy (Hartree): 0.145115
Internal energy at 0 K (Hartree): -363.90712
Internal energy at 298.15 K (Hartree): -363.900417
Enthalpy at 298.15 K (Hartree): -363.899473
Free energy at 298.15 K (Hartree): -363.938002
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1678.957432819
Atomization energy at 298.15 K (kcal/mol): -1689.860401694
Atomization enthalpy at 298.15 K (kcal/mol): -1699.343945211
Atomization free energy at 298.15 K (kcal/mol): -1564.585759952