Molecule SMILES: N=COC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.75145, 1.06509, 1.0243
Dipole moment mu (Debye): 2.9621
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1188.9651
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -417.913112
Internal energy at 298.15 K (Hartree): -417.90562
Enthalpy at 298.15 K (Hartree): -417.904676
Free energy at 298.15 K (Hartree): -417.945691
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1630.265244455
Atomization energy at 298.15 K (kcal/mol): -1640.673108729
Atomization enthalpy at 298.15 K (kcal/mol): -1650.156024737
Atomization free energy at 298.15 K (kcal/mol): -1514.208709923