Molecule SMILES: CC12CC3C(N13)C2=NO
Rotational constants A, B, C (GHz): 2.85142, 1.5265, 1.18926
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1061.7344
Zero-point vibrational energy (Hartree): 0.135524
Internal energy at 0 K (Hartree): -417.909237
Internal energy at 298.15 K (Hartree): -417.901273
Enthalpy at 298.15 K (Hartree): -417.900329
Free energy at 298.15 K (Hartree): -417.941468
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1627.8336470801
Atomization energy at 298.15 K (kcal/mol): -1637.9453271061
Atomization enthalpy at 298.15 K (kcal/mol): -1647.428243114
Atomization free energy at 298.15 K (kcal/mol): -1511.558739416