Molecule SMILES: N=C1NC=C(O1)C1CC1
Rotational constants A, B, C (GHz): 3.96638, 1.12169, 0.93937
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1244.0863
Zero-point vibrational energy (Hartree): 0.136907
Internal energy at 0 K (Hartree): -418.021763
Internal energy at 298.15 K (Hartree): -418.01353
Enthalpy at 298.15 K (Hartree): -418.012586
Free energy at 298.15 K (Hartree): -418.055225
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1698.444724814
Atomization energy at 298.15 K (kcal/mol): -1708.387604919
Atomization enthalpy at 298.15 K (kcal/mol): -1717.870520927
Atomization free energy at 298.15 K (kcal/mol): -1582.942280729