Molecule SMILES: CN1CC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.6566, 1.69267, 1.68102
Dipole moment mu (Debye): 1.7376
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 959.8751
Zero-point vibrational energy (Hartree): 0.173758
Internal energy at 0 K (Hartree): -403.135895
Internal energy at 298.15 K (Hartree): -403.128491
Enthalpy at 298.15 K (Hartree): -403.127547
Free energy at 298.15 K (Hartree): -403.167331
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1918.325133432
Atomization energy at 298.15 K (kcal/mol): -1931.454504239
Atomization enthalpy at 298.15 K (kcal/mol): -1942.716408262
Atomization free energy at 298.15 K (kcal/mol): -1781.803020374