Molecule SMILES: CCN1C2CC1C2=NO
Rotational constants A, B, C (GHz): 2.20396, 1.43091, 1.04822
Dipole moment mu (Debye): 0.1607
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1214.6063
Zero-point vibrational energy (Hartree): 0.158064
Internal energy at 0 K (Hartree): -419.079398
Internal energy at 298.15 K (Hartree): -419.070589
Enthalpy at 298.15 K (Hartree): -419.069645
Free energy at 298.15 K (Hartree): -419.113157
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1734.2685861151
Atomization energy at 298.15 K (kcal/mol): -1745.627126524
Atomization enthalpy at 298.15 K (kcal/mol): -1756.296034542
Atomization free energy at 298.15 K (kcal/mol): -1605.5815504311