Molecule SMILES: CC1CC2=C(N1)ON=C2
Rotational constants A, B, C (GHz): 3.89762, 1.33634, 1.12225
Dipole moment mu (Debye): 4.3715
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1089.5662
Zero-point vibrational energy (Hartree): 0.138585
Internal energy at 0 K (Hartree): -417.999654
Internal energy at 298.15 K (Hartree): -417.992342
Enthalpy at 298.15 K (Hartree): -417.991398
Free energy at 298.15 K (Hartree): -418.031494
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1684.5711283331
Atomization energy at 298.15 K (kcal/mol): -1695.0919442271
Atomization enthalpy at 298.15 K (kcal/mol): -1704.5748602351
Atomization free energy at 298.15 K (kcal/mol): -1568.0508646501