Molecule SMILES: C1CN(C1=O)CCCO
Rotational constants A, B, C (GHz): 3.82492, 0.68921, 0.62478
Dipole moment mu (Debye): 3.4732
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1789.3735
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -440.301824
Internal energy at 298.15 K (Hartree): -440.29191
Enthalpy at 298.15 K (Hartree): -440.290966
Free energy at 298.15 K (Hartree): -440.338275
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1885.7712215301
Atomization energy at 298.15 K (kcal/mol): -1897.324917238
Atomization enthalpy at 298.15 K (kcal/mol): -1908.586821261
Atomization free energy at 298.15 K (kcal/mol): -1752.140042435