Molecule SMILES: C1CC12C(=NO)CN2
Rotational constants A, B, C (GHz): 3.74758, 1.60217, 1.24656
Dipole moment mu (Debye): 1.1709
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 972.2368
Zero-point vibrational energy (Hartree): 0.12998
Internal energy at 0 K (Hartree): -379.833171
Internal energy at 298.15 K (Hartree): -379.825482
Enthalpy at 298.15 K (Hartree): -379.824538
Free energy at 298.15 K (Hartree): -379.865176
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1483.949598434
Atomization energy at 298.15 K (kcal/mol): -1493.3446631821
Atomization enthalpy at 298.15 K (kcal/mol): -1502.235210694
Atomization free energy at 298.15 K (kcal/mol): -1376.659992141