Molecule SMILES: N=C1CC2(CCOC2)O1
Rotational constants A, B, C (GHz): 4.45166, 1.06773, 1.0313
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1199.5037
Zero-point vibrational energy (Hartree): 0.148786
Internal energy at 0 K (Hartree): -439.090819
Internal energy at 298.15 K (Hartree): -439.083017
Enthalpy at 298.15 K (Hartree): -439.082073
Free energy at 298.15 K (Hartree): -439.124055
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1753.7063048991
Atomization energy at 298.15 K (kcal/mol): -1764.808194127
Atomization enthalpy at 298.15 K (kcal/mol): -1774.88410614
Atomization free energy at 298.15 K (kcal/mol): -1631.428646141