Molecule SMILES: CC1CN=C2OCCC12
Rotational constants A, B, C (GHz): 2.83331, 1.59474, 1.18448
Dipole moment mu (Debye): 3.8411
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1090.8629
Zero-point vibrational energy (Hartree): 0.174144
Internal energy at 0 K (Hartree): -403.177726
Internal energy at 298.15 K (Hartree): -403.17006
Enthalpy at 298.15 K (Hartree): -403.169115
Free energy at 298.15 K (Hartree): -403.209725
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1944.574462411
Atomization energy at 298.15 K (kcal/mol): -1957.53942586
Atomization enthalpy at 298.15 K (kcal/mol): -1968.800702374
Atomization free energy at 298.15 K (kcal/mol): -1808.40563692