Molecule SMILES: O=CC1NC2CCC=C12
Rotational constants A, B, C (GHz): 3.57132, 1.17656, 0.97192
Dipole moment mu (Debye): 2.9935
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1214.8356
Zero-point vibrational energy (Hartree): 0.148463
Internal energy at 0 K (Hartree): -401.920509
Internal energy at 298.15 K (Hartree): -401.912646
Enthalpy at 298.15 K (Hartree): -401.911702
Free energy at 298.15 K (Hartree): -401.953514
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1783.511099872
Atomization energy at 298.15 K (kcal/mol): -1794.57533856
Atomization enthalpy at 298.15 K (kcal/mol): -1804.651250573
Atomization free energy at 298.15 K (kcal/mol): -1661.344510207