Molecule SMILES: O=C1NC=CCC2CC12
Rotational constants A, B, C (GHz): 2.45346, 1.74825, 1.19702
Dipole moment mu (Debye): 3.1176
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1051.2957
Zero-point vibrational energy (Hartree): 0.150881
Internal energy at 0 K (Hartree): -401.980418
Internal energy at 298.15 K (Hartree): -401.972857
Enthalpy at 298.15 K (Hartree): -401.971913
Free energy at 298.15 K (Hartree): -402.012549
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1821.104536553
Atomization energy at 298.15 K (kcal/mol): -1832.358282959
Atomization enthalpy at 298.15 K (kcal/mol): -1842.434194972
Atomization free energy at 298.15 K (kcal/mol): -1698.389504022