Molecule SMILES: C(C1OCC=C1)N1CC1
Rotational constants A, B, C (GHz): 4.39766, 0.94159, 0.83466
Dipole moment mu (Debye): 1.8949
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1409.7071
Zero-point vibrational energy (Hartree): 0.171396
Internal energy at 0 K (Hartree): -403.111605
Internal energy at 298.15 K (Hartree): -403.103139
Enthalpy at 298.15 K (Hartree): -403.102195
Free energy at 298.15 K (Hartree): -403.145631
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1903.0829398221
Atomization energy at 298.15 K (kcal/mol): -1915.545896071
Atomization enthalpy at 298.15 K (kcal/mol): -1926.807800094
Atomization free energy at 298.15 K (kcal/mol): -1768.186075074