Molecule SMILES: CC1CC2(O)CC3C2N13
Rotational constants A, B, C (GHz): 2.87255, 1.62104, 1.3897
Dipole moment mu (Debye): 2.0524
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1015.034
Zero-point vibrational energy (Hartree): 0.171859
Internal energy at 0 K (Hartree): -403.113313
Internal energy at 298.15 K (Hartree): -403.105441
Enthalpy at 298.15 K (Hartree): -403.104496
Free energy at 298.15 K (Hartree): -403.145054
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1904.1547251941
Atomization energy at 298.15 K (kcal/mol): -1916.990421789
Atomization enthalpy at 298.15 K (kcal/mol): -1928.251698303
Atomization free energy at 298.15 K (kcal/mol): -1767.824002381