Molecule SMILES: O=C1NC2C3CC2C13
Rotational constants A, B, C (GHz): 5.33636, 1.93528, 1.70914
Dipole moment mu (Debye): 3.7086
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 763.029
Zero-point vibrational energy (Hartree): 0.121814
Internal energy at 0 K (Hartree): -362.647948
Internal energy at 298.15 K (Hartree): -362.642313
Enthalpy at 298.15 K (Hartree): -362.641369
Free energy at 298.15 K (Hartree): -362.677427
Heat capacity at 298.15 K (cal/mol K): 23.262
Atomization energy at 0 K (kcal/mol): -1516.667290185
Atomization energy at 298.15 K (kcal/mol): -1526.463333184
Atomization enthalpy at 298.15 K (kcal/mol): -1534.760884691
Atomization free energy at 298.15 K (kcal/mol): -1414.786183963