Molecule SMILES: CCC1C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.69814, 1.07471, 1.06075
Dipole moment mu (Debye): 3.2837
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1252.1602
Zero-point vibrational energy (Hartree): 0.172721
Internal energy at 0 K (Hartree): -403.144651
Internal energy at 298.15 K (Hartree): -403.136626
Enthalpy at 298.15 K (Hartree): -403.135682
Free energy at 298.15 K (Hartree): -403.177405
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1923.8196022361
Atomization energy at 298.15 K (kcal/mol): -1936.5592899541
Atomization enthalpy at 298.15 K (kcal/mol): -1947.821193977
Atomization free energy at 298.15 K (kcal/mol): -1788.1245460401