Molecule SMILES: CCC(CC#C)OC=N
Rotational constants A, B, C (GHz): 1.85736, 1.2515, 0.79709
Dipole moment mu (Debye): 3.2617
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1463.737
Zero-point vibrational energy (Hartree): 0.167687
Internal energy at 0 K (Hartree): -403.119397
Internal energy at 298.15 K (Hartree): -403.10878
Enthalpy at 298.15 K (Hartree): -403.107836
Free energy at 298.15 K (Hartree): -403.155873
Heat capacity at 298.15 K (cal/mol K): 37.514
Atomization energy at 0 K (kcal/mol): -1907.9724899501
Atomization energy at 298.15 K (kcal/mol): -1919.0856743401
Atomization enthalpy at 298.15 K (kcal/mol): -1930.347578363
Atomization free energy at 298.15 K (kcal/mol): -1774.6130222521