Molecule SMILES: COCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.69749, 0.77335, 0.67012
Dipole moment mu (Debye): 2.8008
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1683.4897
Zero-point vibrational energy (Hartree): 0.170114
Internal energy at 0 K (Hartree): -440.295729
Internal energy at 298.15 K (Hartree): -440.285833
Enthalpy at 298.15 K (Hartree): -440.284889
Free energy at 298.15 K (Hartree): -440.331734
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1881.9465541751
Atomization energy at 298.15 K (kcal/mol): -1893.5115450451
Atomization enthalpy at 298.15 K (kcal/mol): -1904.773449068
Atomization free energy at 298.15 K (kcal/mol): -1748.0355060661