Molecule SMILES: C1CC1(C(=N)NC=O)O
Rotational constants A, B, C (GHz): 3.65437, 1.0479, 0.88086
Dipole moment mu (Debye): 4.0803
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1295.6413
Zero-point vibrational energy (Hartree): 0.135687
Internal energy at 0 K (Hartree): -455.161242
Internal energy at 298.15 K (Hartree): -455.152459
Enthalpy at 298.15 K (Hartree): -455.151515
Free energy at 298.15 K (Hartree): -455.195153
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1649.2931998621
Atomization energy at 298.15 K (kcal/mol): -1658.890322508
Atomization enthalpy at 298.15 K (kcal/mol): -1668.373238516
Atomization free energy at 298.15 K (kcal/mol): -1533.8164836461