Molecule SMILES: COCCCC(=N)OC
Rotational constants A, B, C (GHz): 4.4741, 0.54937, 0.51346
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 2197.6414
Zero-point vibrational energy (Hartree): 0.192072
Internal energy at 0 K (Hartree): -441.479342
Internal energy at 298.15 K (Hartree): -441.468254
Enthalpy at 298.15 K (Hartree): -441.46731
Free energy at 298.15 K (Hartree): -441.517217
Heat capacity at 298.15 K (cal/mol K): 37.825
Atomization energy at 0 K (kcal/mol): -1996.822744278
Atomization energy at 298.15 K (kcal/mol): -2009.4168499081
Atomization enthalpy at 298.15 K (kcal/mol): -2021.864745941
Atomization free energy at 298.15 K (kcal/mol): -1850.7141762271