Molecule SMILES: CC12CC3CN1CC23O
Rotational constants A, B, C (GHz): 2.13896, 2.00563, 1.77037
Dipole moment mu (Debye): 1.9497
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 943.1937
Zero-point vibrational energy (Hartree): 0.172146
Internal energy at 0 K (Hartree): -403.095284
Internal energy at 298.15 K (Hartree): -403.087553
Enthalpy at 298.15 K (Hartree): -403.086609
Free energy at 298.15 K (Hartree): -403.126757
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1892.841365433
Atomization energy at 298.15 K (kcal/mol): -1905.7655407971
Atomization enthalpy at 298.15 K (kcal/mol): -1917.02744482
Atomization free energy at 298.15 K (kcal/mol): -1756.3424702081