Molecule SMILES: O=CC1CCCC2NC12
Rotational constants A, B, C (GHz): 3.00808, 1.25511, 0.98652
Dipole moment mu (Debye): 3.3079
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1220.8286
Zero-point vibrational energy (Hartree): 0.173111
Internal energy at 0 K (Hartree): -403.150539
Internal energy at 298.15 K (Hartree): -403.14235
Enthalpy at 298.15 K (Hartree): -403.141406
Free energy at 298.15 K (Hartree): -403.183882
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1927.514375228
Atomization energy at 298.15 K (kcal/mol): -1940.1511514701
Atomization enthalpy at 298.15 K (kcal/mol): -1951.413055493
Atomization free energy at 298.15 K (kcal/mol): -1792.188921833