Molecule SMILES: CC1OC(=N)C2CC1C2
Rotational constants A, B, C (GHz): 2.40901, 1.79322, 1.28105
Dipole moment mu (Debye): 3.4519
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1055.3422
Zero-point vibrational energy (Hartree): 0.173405
Internal energy at 0 K (Hartree): -403.164036
Internal energy at 298.15 K (Hartree): -403.156298
Enthalpy at 298.15 K (Hartree): -403.155353
Free energy at 298.15 K (Hartree): -403.196098
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1935.983864201
Atomization energy at 298.15 K (kcal/mol): -1948.903647002
Atomization enthalpy at 298.15 K (kcal/mol): -1960.164923516
Atomization free energy at 298.15 K (kcal/mol): -1799.854571777