Molecule SMILES: CN1C2CC1(CO)C=C2
Rotational constants A, B, C (GHz): 2.4277, 1.69841, 1.31307
Dipole moment mu (Debye): 2.0551
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1050.5645
Zero-point vibrational energy (Hartree): 0.170862
Internal energy at 0 K (Hartree): -403.079073
Internal energy at 298.15 K (Hartree): -403.070707
Enthalpy at 298.15 K (Hartree): -403.069763
Free energy at 298.15 K (Hartree): -403.111651
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1882.668817034
Atomization energy at 298.15 K (kcal/mol): -1895.1945241831
Atomization enthalpy at 298.15 K (kcal/mol): -1906.456428206
Atomization free energy at 298.15 K (kcal/mol): -1746.863319254