Molecule SMILES: O=C1NC2C3CC3C12
Rotational constants A, B, C (GHz): 4.21406, 2.04456, 1.83102
Dipole moment mu (Debye): 3.776
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 752.2504
Zero-point vibrational energy (Hartree): 0.120725
Internal energy at 0 K (Hartree): -362.637346
Internal energy at 298.15 K (Hartree): -362.631275
Enthalpy at 298.15 K (Hartree): -362.630331
Free energy at 298.15 K (Hartree): -362.66736
Heat capacity at 298.15 K (cal/mol K): 24.455
Atomization energy at 0 K (kcal/mol): -1510.014439767
Atomization energy at 298.15 K (kcal/mol): -1519.5368888421
Atomization enthalpy at 298.15 K (kcal/mol): -1527.834440349
Atomization free energy at 298.15 K (kcal/mol): -1408.46905086