Molecule SMILES: C1CCC2(C1)COC=N2
Rotational constants A, B, C (GHz): 3.59845, 1.2348, 1.22715
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1119.3618
Zero-point vibrational energy (Hartree): 0.173966
Internal energy at 0 K (Hartree): -403.183088
Internal energy at 298.15 K (Hartree): -403.175116
Enthalpy at 298.15 K (Hartree): -403.174172
Free energy at 298.15 K (Hartree): -403.217174
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1947.9391656691
Atomization energy at 298.15 K (kcal/mol): -1960.7121113641
Atomization enthalpy at 298.15 K (kcal/mol): -1971.974015387
Atomization free energy at 298.15 K (kcal/mol): -1813.0799514611