Molecule SMILES: CC1CC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.82299, 1.51196, 1.07932
Dipole moment mu (Debye): 3.0304
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1149.8764
Zero-point vibrational energy (Hartree): 0.17243
Internal energy at 0 K (Hartree): -403.157799
Internal energy at 298.15 K (Hartree): -403.149602
Enthalpy at 298.15 K (Hartree): -403.148658
Free energy at 298.15 K (Hartree): -403.190561
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1932.0700905681
Atomization energy at 298.15 K (kcal/mol): -1944.7018467381
Atomization enthalpy at 298.15 K (kcal/mol): -1955.963750761
Atomization free energy at 298.15 K (kcal/mol): -1796.3800544441