Molecule SMILES: CC1CC2=C(NC=N2)O1
Rotational constants A, B, C (GHz): 4.35215, 1.30326, 1.05856
Dipole moment mu (Debye): 2.5741
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1119.3245
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -418.036861
Internal energy at 298.15 K (Hartree): -418.029325
Enthalpy at 298.15 K (Hartree): -418.028381
Free energy at 298.15 K (Hartree): -418.06932
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1707.918855696
Atomization energy at 298.15 K (kcal/mol): -1718.299109574
Atomization enthalpy at 298.15 K (kcal/mol): -1727.7820255821
Atomization free energy at 298.15 K (kcal/mol): -1591.7870200841