Molecule SMILES: O=C1CC=C2CNC12
Rotational constants A, B, C (GHz): 3.69978, 2.1445, 1.46242
Dipole moment mu (Debye): 3.1812
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 830.2836
Zero-point vibrational energy (Hartree): 0.120098
Internal energy at 0 K (Hartree): -362.635814
Internal energy at 298.15 K (Hartree): -362.629301
Enthalpy at 298.15 K (Hartree): -362.628356
Free energy at 298.15 K (Hartree): -362.666561
Heat capacity at 298.15 K (cal/mol K): 25.058
Atomization energy at 0 K (kcal/mol): -1509.053095979
Atomization energy at 298.15 K (kcal/mol): -1518.2981860761
Atomization enthalpy at 298.15 K (kcal/mol): -1526.595110074
Atomization free energy at 298.15 K (kcal/mol): -1407.9676711691