Molecule SMILES: N=C1COC(O1)C1CC1
Rotational constants A, B, C (GHz): 2.9411, 1.36376, 1.15107
Dipole moment mu (Debye): 2.1344
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1115.4062
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -439.085073
Internal energy at 298.15 K (Hartree): -439.077038
Enthalpy at 298.15 K (Hartree): -439.076094
Free energy at 298.15 K (Hartree): -439.118406
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1750.1006381851
Atomization energy at 298.15 K (kcal/mol): -1761.056317816
Atomization enthalpy at 298.15 K (kcal/mol): -1771.132229829
Atomization free energy at 298.15 K (kcal/mol): -1627.8838478