Molecule SMILES: CCC(=O)COC=N
Rotational constants A, B, C (GHz): 6.11265, 0.95378, 0.85854
Dipole moment mu (Debye): 4.782
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1334.8811
Zero-point vibrational energy (Hartree): 0.13953
Internal energy at 0 K (Hartree): -401.012782
Internal energy at 298.15 K (Hartree): -401.003535
Enthalpy at 298.15 K (Hartree): -401.002591
Free energy at 298.15 K (Hartree): -401.047862
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1608.5854360141
Atomization energy at 298.15 K (kcal/mol): -1617.891394484
Atomization enthalpy at 298.15 K (kcal/mol): -1627.374938001
Atomization free energy at 298.15 K (kcal/mol): -1496.592022257