Molecule SMILES: CN1CC=CC2OCC12
Rotational constants A, B, C (GHz): 2.30966, 1.91303, 1.1443
Dipole moment mu (Debye): 2.2754
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1093.4924
Zero-point vibrational energy (Hartree): 0.172397
Internal energy at 0 K (Hartree): -403.12111
Internal energy at 298.15 K (Hartree): -403.113132
Enthalpy at 298.15 K (Hartree): -403.112187
Free energy at 298.15 K (Hartree): -403.153551
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1909.047412867
Atomization energy at 298.15 K (kcal/mol): -1921.8165935081
Atomization enthalpy at 298.15 K (kcal/mol): -1933.077870022
Atomization free energy at 298.15 K (kcal/mol): -1773.155946354