Molecule SMILES: CCC1OC1C1NC1C
Rotational constants A, B, C (GHz): 4.0976, 0.78918, 0.72174
Dipole moment mu (Debye): 1.7287
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1671.6896
Zero-point vibrational energy (Hartree): 0.192905
Internal energy at 0 K (Hartree): -404.308424
Internal energy at 298.15 K (Hartree): -404.298364
Enthalpy at 298.15 K (Hartree): -404.297419
Free energy at 298.15 K (Hartree): -404.344571
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -2026.2460137791
Atomization energy at 298.15 K (kcal/mol): -2039.48582617
Atomization enthalpy at 298.15 K (kcal/mol): -2051.933094694
Atomization free energy at 298.15 K (kcal/mol): -1879.309133848