Molecule SMILES: CCCc1c(nco1)O
Rotational constants A, B, C (GHz): 3.2233, 0.98933, 0.79689
Dipole moment mu (Debye): 0.5584
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1445.4034
Zero-point vibrational energy (Hartree): 0.14772
Internal energy at 0 K (Hartree): -439.128369
Internal energy at 298.15 K (Hartree): -439.119407
Enthalpy at 298.15 K (Hartree): -439.118463
Free energy at 298.15 K (Hartree): -439.162988
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1777.2692678491
Atomization energy at 298.15 K (kcal/mol): -1787.6432466371
Atomization enthalpy at 298.15 K (kcal/mol): -1797.7191586501
Atomization free energy at 298.15 K (kcal/mol): -1655.859454038