Molecule SMILES: CC1CC2(CC2)OC1=N
Rotational constants A, B, C (GHz): 2.75045, 1.40857, 1.13144
Dipole moment mu (Debye): 2.9283
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1158.4494
Zero-point vibrational energy (Hartree): 0.171533
Internal energy at 0 K (Hartree): -403.164684
Internal energy at 298.15 K (Hartree): -403.156218
Enthalpy at 298.15 K (Hartree): -403.155274
Free energy at 298.15 K (Hartree): -403.19779
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1936.3904900331
Atomization energy at 298.15 K (kcal/mol): -1948.8534462821
Atomization enthalpy at 298.15 K (kcal/mol): -1960.115350305
Atomization free energy at 298.15 K (kcal/mol): -1800.9163170051