Molecule SMILES: CC1C2CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.47753, 1.74605, 1.46542
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1002.1164
Zero-point vibrational energy (Hartree): 0.17234
Internal energy at 0 K (Hartree): -403.092169
Internal energy at 298.15 K (Hartree): -403.084425
Enthalpy at 298.15 K (Hartree): -403.083481
Free energy at 298.15 K (Hartree): -403.123692
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1890.8866748981
Atomization energy at 298.15 K (kcal/mol): -1903.8026926451
Atomization enthalpy at 298.15 K (kcal/mol): -1915.064596668
Atomization free energy at 298.15 K (kcal/mol): -1754.4191551231