Molecule SMILES: CCC(=NC)OC=O
Rotational constants A, B, C (GHz): 3.09846, 1.34385, 0.98965
Dipole moment mu (Debye): 2.4199
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1181.1898
Zero-point vibrational energy (Hartree): 0.138906
Internal energy at 0 K (Hartree): -401.028008
Internal energy at 298.15 K (Hartree): -401.018507
Enthalpy at 298.15 K (Hartree): -401.017563
Free energy at 298.15 K (Hartree): -401.063125
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1618.1398880481
Atomization energy at 298.15 K (kcal/mol): -1627.286459232
Atomization enthalpy at 298.15 K (kcal/mol): -1636.770002749
Atomization free energy at 298.15 K (kcal/mol): -1506.169692124