Molecule SMILES: O=C1NCC2CCC=C12
Rotational constants A, B, C (GHz): 3.04692, 1.53571, 1.06788
Dipole moment mu (Debye): 3.9641
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1105.7094
Zero-point vibrational energy (Hartree): 0.15131
Internal energy at 0 K (Hartree): -402.005434
Internal energy at 298.15 K (Hartree): -401.998158
Enthalpy at 298.15 K (Hartree): -401.997214
Free energy at 298.15 K (Hartree): -402.037153
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1836.802301697
Atomization energy at 298.15 K (kcal/mol): -1848.234888168
Atomization enthalpy at 298.15 K (kcal/mol): -1858.310800181
Atomization free energy at 298.15 K (kcal/mol): -1713.828735458