Molecule SMILES: CC1C2CC3N1C23CO
Rotational constants A, B, C (GHz): 2.95408, 1.37648, 1.15752
Dipole moment mu (Debye): 1.5864
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1142.0251
Zero-point vibrational energy (Hartree): 0.171532
Internal energy at 0 K (Hartree): -403.082115
Internal energy at 298.15 K (Hartree): -403.073722
Enthalpy at 298.15 K (Hartree): -403.072778
Free energy at 298.15 K (Hartree): -403.115172
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1884.577699412
Atomization energy at 298.15 K (kcal/mol): -1897.086463818
Atomization enthalpy at 298.15 K (kcal/mol): -1908.348367841
Atomization free energy at 298.15 K (kcal/mol): -1749.072778443