Molecule SMILES: O=C1NCCC11CO1
Rotational constants A, B, C (GHz): 3.11538, 2.33802, 1.50994
Dipole moment mu (Debye): 4.2156
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 823.6555
Zero-point vibrational energy (Hartree): 0.120352
Internal energy at 0 K (Hartree): -399.820583
Internal energy at 298.15 K (Hartree): -399.813638
Enthalpy at 298.15 K (Hartree): -399.812694
Free energy at 298.15 K (Hartree): -399.851928
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1488.321453637
Atomization energy at 298.15 K (kcal/mol): -1497.2948323371
Atomization enthalpy at 298.15 K (kcal/mol): -1505.592383844
Atomization free energy at 298.15 K (kcal/mol): -1387.355255537