Molecule SMILES: CC12CC1C1NC1C2O
Rotational constants A, B, C (GHz): 2.44974, 1.80625, 1.36058
Dipole moment mu (Debye): 2.4781
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1021.0332
Zero-point vibrational energy (Hartree): 0.172562
Internal energy at 0 K (Hartree): -403.116513
Internal energy at 298.15 K (Hartree): -403.108564
Enthalpy at 298.15 K (Hartree): -403.10762
Free energy at 298.15 K (Hartree): -403.148435
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1906.162753994
Atomization energy at 298.15 K (kcal/mol): -1918.9501323961
Atomization enthalpy at 298.15 K (kcal/mol): -1930.212036419
Atomization free energy at 298.15 K (kcal/mol): -1769.9456103101