Molecule SMILES: O=CNC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.29452, 1.38484, 1.20135
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1053.9859
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -417.937948
Internal energy at 298.15 K (Hartree): -417.930208
Enthalpy at 298.15 K (Hartree): -417.929264
Free energy at 298.15 K (Hartree): -417.970602
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1645.850057979
Atomization energy at 298.15 K (kcal/mol): -1656.102300021
Atomization enthalpy at 298.15 K (kcal/mol): -1665.585216029
Atomization free energy at 298.15 K (kcal/mol): -1529.840586622