Molecule SMILES: CC12CCC(N1)C2=NO
Rotational constants A, B, C (GHz): 2.45788, 1.51271, 1.19874
Dipole moment mu (Debye): 1.7257
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1111.7018
Zero-point vibrational energy (Hartree): 0.159901
Internal energy at 0 K (Hartree): -419.138949
Internal energy at 298.15 K (Hartree): -419.130592
Enthalpy at 298.15 K (Hartree): -419.129648
Free energy at 298.15 K (Hartree): -419.171558
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1771.6373745741
Atomization energy at 298.15 K (kcal/mol): -1783.279549051
Atomization enthalpy at 298.15 K (kcal/mol): -1793.948457069
Atomization free energy at 298.15 K (kcal/mol): -1642.2287035401