Molecule SMILES: CC1CC2(C1)COC=N2
Rotational constants A, B, C (GHz): 4.59018, 1.01494, 0.96789
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1290.6931
Zero-point vibrational energy (Hartree): 0.172078
Internal energy at 0 K (Hartree): -403.159893
Internal energy at 298.15 K (Hartree): -403.151617
Enthalpy at 298.15 K (Hartree): -403.150673
Free energy at 298.15 K (Hartree): -403.193372
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1933.3840944141
Atomization energy at 298.15 K (kcal/mol): -1945.9662773731
Atomization enthalpy at 298.15 K (kcal/mol): -1957.228181396
Atomization free energy at 298.15 K (kcal/mol): -1798.1439822431