Molecule SMILES: CC1OCCC1NC=O
Rotational constants A, B, C (GHz): 2.7017, 1.19719, 0.95488
Dipole moment mu (Debye): 2.6937
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1276.6112
Zero-point vibrational energy (Hartree): 0.171642
Internal energy at 0 K (Hartree): -440.322182
Internal energy at 298.15 K (Hartree): -440.312953
Enthalpy at 298.15 K (Hartree): -440.312009
Free energy at 298.15 K (Hartree): -440.35741
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1898.5460497521
Atomization energy at 298.15 K (kcal/mol): -1910.529589125
Atomization enthalpy at 298.15 K (kcal/mol): -1921.791493148
Atomization free energy at 298.15 K (kcal/mol): -1764.1474271501