Molecule SMILES: CN1C2C3CC3C12CO
Rotational constants A, B, C (GHz): 2.44134, 1.45491, 1.21505
Dipole moment mu (Debye): 1.5433
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1130.348
Zero-point vibrational energy (Hartree): 0.169915
Internal energy at 0 K (Hartree): -403.040171
Internal energy at 298.15 K (Hartree): -403.031321
Enthalpy at 298.15 K (Hartree): -403.030377
Free energy at 298.15 K (Hartree): -403.073748
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1858.257461916
Atomization energy at 298.15 K (kcal/mol): -1870.4794547091
Atomization enthalpy at 298.15 K (kcal/mol): -1881.741358732
Atomization free energy at 298.15 K (kcal/mol): -1723.0788456271