Molecule SMILES: CC1C2N1C1C(O)C21C
Rotational constants A, B, C (GHz): 2.56081, 1.42803, 1.14418
Dipole moment mu (Debye): 1.2914
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1172.9335
Zero-point vibrational energy (Hartree): 0.16918
Internal energy at 0 K (Hartree): -403.058524
Internal energy at 298.15 K (Hartree): -403.04952
Enthalpy at 298.15 K (Hartree): -403.048576
Free energy at 298.15 K (Hartree): -403.091466
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1869.774134593
Atomization energy at 298.15 K (kcal/mol): -1881.899491
Atomization enthalpy at 298.15 K (kcal/mol): -1893.161395023
Atomization free energy at 298.15 K (kcal/mol): -1734.1970500891