Molecule SMILES: CC1C(C)C(=N)N1C=O
Rotational constants A, B, C (GHz): 2.43503, 1.41474, 0.97518
Dipole moment mu (Debye): 4.7901
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1232.0852
Zero-point vibrational energy (Hartree): 0.158537
Internal energy at 0 K (Hartree): -419.239853
Internal energy at 298.15 K (Hartree): -419.230424
Enthalpy at 298.15 K (Hartree): -419.22948
Free energy at 298.15 K (Hartree): -419.274291
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1834.95554271
Atomization energy at 298.15 K (kcal/mol): -1845.9250275391
Atomization enthalpy at 298.15 K (kcal/mol): -1856.5939355571
Atomization free energy at 298.15 K (kcal/mol): -1706.6945856371