Molecule SMILES: C1CC(=NO)C(=NC1)N
Rotational constants A, B, C (GHz): 2.7343, 1.44332, 1.00191
Dipole moment mu (Debye): 1.5908
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1172.2736
Zero-point vibrational energy (Hartree): 0.149509
Internal energy at 0 K (Hartree): -435.248694
Internal energy at 298.15 K (Hartree): -435.240343
Enthalpy at 298.15 K (Hartree): -435.239398
Free energy at 298.15 K (Hartree): -435.281478
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1691.899178435
Atomization energy at 298.15 K (kcal/mol): -1702.655937713
Atomization enthalpy at 298.15 K (kcal/mol): -1712.731222217
Atomization free energy at 298.15 K (kcal/mol): -1568.977695443