Molecule SMILES: C1C2N1CC21OCC=C1
Rotational constants A, B, C (GHz): 4.10863, 1.33533, 1.21924
Dipole moment mu (Debye): 2.0064
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1058.3078
Zero-point vibrational energy (Hartree): 0.148844
Internal energy at 0 K (Hartree): -401.900685
Internal energy at 298.15 K (Hartree): -401.893456
Enthalpy at 298.15 K (Hartree): -401.892512
Free energy at 298.15 K (Hartree): -401.932458
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1771.071361456
Atomization energy at 298.15 K (kcal/mol): -1782.5334408501
Atomization enthalpy at 298.15 K (kcal/mol): -1792.609352863
Atomization free energy at 298.15 K (kcal/mol): -1648.131680703