Molecule SMILES: CC1C2CNC(=O)C1O2
Rotational constants A, B, C (GHz): 2.2996, 1.7237, 1.56986
Dipole moment mu (Debye): 4.0763
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 970.3665
Zero-point vibrational energy (Hartree): 0.149785
Internal energy at 0 K (Hartree): -439.106332
Internal energy at 298.15 K (Hartree): -439.098666
Enthalpy at 298.15 K (Hartree): -439.097722
Free energy at 298.15 K (Hartree): -439.138296
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1763.4408520161
Atomization energy at 298.15 K (kcal/mol): -1774.628082468
Atomization enthalpy at 298.15 K (kcal/mol): -1784.703994481
Atomization free energy at 298.15 K (kcal/mol): -1640.3650018101