Molecule SMILES: CC1(CO1)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.76108, 1.28063, 1.07956
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1094.8494
Zero-point vibrational energy (Hartree): 0.112322
Internal energy at 0 K (Hartree): -453.922493
Internal energy at 298.15 K (Hartree): -453.9148
Enthalpy at 298.15 K (Hartree): -453.913855
Free energy at 298.15 K (Hartree): -453.955524
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1499.818673535
Atomization energy at 298.15 K (kcal/mol): -1508.3226755031
Atomization enthalpy at 298.15 K (kcal/mol): -1516.6189719921
Atomization free energy at 298.15 K (kcal/mol): -1397.160711171