Molecule SMILES: CNC(=O)CCCO
Rotational constants A, B, C (GHz): 7.02464, 0.72397, 0.68556
Dipole moment mu (Debye): 4.3527
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1640.4988
Zero-point vibrational energy (Hartree): 0.163815
Internal energy at 0 K (Hartree): -402.228711
Internal energy at 298.15 K (Hartree): -402.218494
Enthalpy at 298.15 K (Hartree): -402.217549
Free energy at 298.15 K (Hartree): -402.265487
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1743.740206961
Atomization energy at 298.15 K (kcal/mol): -1754.214587189
Atomization enthalpy at 298.15 K (kcal/mol): -1764.883495207
Atomization free energy at 298.15 K (kcal/mol): -1619.440086696