Molecule SMILES: N=C1CC(=O)CCCO1
Rotational constants A, B, C (GHz): 2.17866, 1.6761, 1.06935
Dipole moment mu (Debye): 4.4154
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1128.2009
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -439.114829
Internal energy at 298.15 K (Hartree): -439.106561
Enthalpy at 298.15 K (Hartree): -439.105617
Free energy at 298.15 K (Hartree): -439.148494
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1768.772795989
Atomization energy at 298.15 K (kcal/mol): -1779.582266023
Atomization enthalpy at 298.15 K (kcal/mol): -1789.658178036
Atomization free energy at 298.15 K (kcal/mol): -1646.764338592