Molecule SMILES: CC1CC1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.7441, 1.18094, 1.07414
Dipole moment mu (Debye): 2.2944
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1161.2428
Zero-point vibrational energy (Hartree): 0.137169
Internal energy at 0 K (Hartree): -418.005378
Internal energy at 298.15 K (Hartree): -417.997562
Enthalpy at 298.15 K (Hartree): -417.996618
Free energy at 298.15 K (Hartree): -418.038286
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1688.1629898491
Atomization energy at 298.15 K (kcal/mol): -1698.3675412071
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8504572151
Atomization free energy at 298.15 K (kcal/mol): -1572.3129057781