Molecule SMILES: CC1CC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.1876, 1.99314, 1.44437
Dipole moment mu (Debye): 3.1106
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1001.6968
Zero-point vibrational energy (Hartree): 0.174173
Internal energy at 0 K (Hartree): -403.186966
Internal energy at 298.15 K (Hartree): -403.179477
Enthalpy at 298.15 K (Hartree): -403.178533
Free energy at 298.15 K (Hartree): -403.218647
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1950.3726455711
Atomization energy at 298.15 K (kcal/mol): -1963.4486781131
Atomization enthalpy at 298.15 K (kcal/mol): -1974.710582136
Atomization free energy at 298.15 K (kcal/mol): -1814.0042722181