Molecule SMILES: CC1C2CCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.82834, 1.50041, 1.4423
Dipole moment mu (Debye): 3.2802
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1033.4649
Zero-point vibrational energy (Hartree): 0.174248
Internal energy at 0 K (Hartree): -403.185799
Internal energy at 298.15 K (Hartree): -403.178269
Enthalpy at 298.15 K (Hartree): -403.177324
Free energy at 298.15 K (Hartree): -403.217432
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1949.6403425681
Atomization energy at 298.15 K (kcal/mol): -1962.6906472411
Atomization enthalpy at 298.15 K (kcal/mol): -1973.951923755
Atomization free energy at 298.15 K (kcal/mol): -1813.2418487831