Molecule SMILES: O=CCC1NC1C1CO1
Rotational constants A, B, C (GHz): 4.51503, 0.71762, 0.65862
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1648.6647
Zero-point vibrational energy (Hartree): 0.145861
Internal energy at 0 K (Hartree): -439.035431
Internal energy at 298.15 K (Hartree): -439.026298
Enthalpy at 298.15 K (Hartree): -439.025354
Free energy at 298.15 K (Hartree): -439.071193
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1718.9498364071
Atomization energy at 298.15 K (kcal/mol): -1729.216511156
Atomization enthalpy at 298.15 K (kcal/mol): -1739.292423169
Atomization free energy at 298.15 K (kcal/mol): -1598.257265383