Molecule SMILES: CC1C2CC3NC3C1O2
Rotational constants A, B, C (GHz): 2.26721, 1.93724, 1.64324
Dipole moment mu (Debye): 1.3519
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 957.4498
Zero-point vibrational energy (Hartree): 0.173947
Internal energy at 0 K (Hartree): -403.107334
Internal energy at 298.15 K (Hartree): -403.100013
Enthalpy at 298.15 K (Hartree): -403.099069
Free energy at 298.15 K (Hartree): -403.138656
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1900.402848883
Atomization energy at 298.15 K (kcal/mol): -1913.5843029371
Atomization enthalpy at 298.15 K (kcal/mol): -1924.84620696
Atomization free energy at 298.15 K (kcal/mol): -1763.8091997991