Molecule SMILES: O=C1C2NC2C2CCC12
Rotational constants A, B, C (GHz): 2.59241, 1.87607, 1.35267
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 973.7353
Zero-point vibrational energy (Hartree): 0.150276
Internal energy at 0 K (Hartree): -401.935981
Internal energy at 298.15 K (Hartree): -401.92893
Enthalpy at 298.15 K (Hartree): -401.927985
Free energy at 298.15 K (Hartree): -401.967461
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1793.2199191201
Atomization energy at 298.15 K (kcal/mol): -1804.793695116
Atomization enthalpy at 298.15 K (kcal/mol): -1814.86897962
Atomization free energy at 298.15 K (kcal/mol): -1670.09637823