Molecule SMILES: CC1(C)C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.60089, 1.75364, 1.3344
Dipole moment mu (Debye): 1.5277
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1029.2273
Zero-point vibrational energy (Hartree): 0.170637
Internal energy at 0 K (Hartree): -403.090963
Internal energy at 298.15 K (Hartree): -403.082504
Enthalpy at 298.15 K (Hartree): -403.081559
Free energy at 298.15 K (Hartree): -403.123259
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1890.1298990441
Atomization energy at 298.15 K (kcal/mol): -1902.5972478561
Atomization enthalpy at 298.15 K (kcal/mol): -1913.85852437
Atomization free energy at 298.15 K (kcal/mol): -1754.1474437261