Molecule SMILES: CCCN1CCOC1=O
Rotational constants A, B, C (GHz): 3.20272, 1.01599, 0.83382
Dipole moment mu (Debye): 4.7569
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1430.258
Zero-point vibrational energy (Hartree): 0.17194
Internal energy at 0 K (Hartree): -440.343352
Internal energy at 298.15 K (Hartree): -440.334004
Enthalpy at 298.15 K (Hartree): -440.33306
Free energy at 298.15 K (Hartree): -440.378962
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1911.830415282
Atomization energy at 298.15 K (kcal/mol): -1923.739281084
Atomization enthalpy at 298.15 K (kcal/mol): -1935.001185107
Atomization free energy at 298.15 K (kcal/mol): -1777.671501118