Molecule SMILES: CC1C2C(C)C1N2C=O
Rotational constants A, B, C (GHz): 3.10709, 1.18894, 1.00023
Dipole moment mu (Debye): 4.1738
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1254.8073
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -403.093592
Internal energy at 298.15 K (Hartree): -403.084488
Enthalpy at 298.15 K (Hartree): -403.083543
Free energy at 298.15 K (Hartree): -403.127756
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1891.7796202051
Atomization energy at 298.15 K (kcal/mol): -1903.8422257121
Atomization enthalpy at 298.15 K (kcal/mol): -1915.103502226
Atomization free energy at 298.15 K (kcal/mol): -1756.9693516991