Molecule SMILES: CC1(O)CC=CC2NC12
Rotational constants A, B, C (GHz): 2.48742, 1.68346, 1.36734
Dipole moment mu (Debye): 1.5051
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1035.2489
Zero-point vibrational energy (Hartree): 0.171933
Internal energy at 0 K (Hartree): -403.140357
Internal energy at 298.15 K (Hartree): -403.132097
Enthalpy at 298.15 K (Hartree): -403.131153
Free energy at 298.15 K (Hartree): -403.172446
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1921.1250785901
Atomization energy at 298.15 K (kcal/mol): -1933.717301693
Atomization enthalpy at 298.15 K (kcal/mol): -1944.979205716
Atomization free energy at 298.15 K (kcal/mol): -1785.012728909