Molecule SMILES: CC(CCOC=O)C#N
Rotational constants A, B, C (GHz): 4.18056, 0.59708, 0.55543
Dipole moment mu (Debye): 4.5851
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1909.8878
Zero-point vibrational energy (Hartree): 0.145619
Internal energy at 0 K (Hartree): -439.123543
Internal energy at 298.15 K (Hartree): -439.113433
Enthalpy at 298.15 K (Hartree): -439.112489
Free energy at 298.15 K (Hartree): -439.160507
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1774.2409094151
Atomization energy at 298.15 K (kcal/mol): -1783.894507871
Atomization enthalpy at 298.15 K (kcal/mol): -1793.970419884
Atomization free energy at 298.15 K (kcal/mol): -1654.302604209