Molecule SMILES: CCCC1COC=NC1
Rotational constants A, B, C (GHz): 4.23472, 0.80608, 0.70676
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1640.146
Zero-point vibrational energy (Hartree): 0.195654
Internal energy at 0 K (Hartree): -404.371133
Internal energy at 298.15 K (Hartree): -404.361823
Enthalpy at 298.15 K (Hartree): -404.360879
Free energy at 298.15 K (Hartree): -404.405859
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -2065.5964756601
Atomization energy at 298.15 K (kcal/mol): -2079.3069198011
Atomization enthalpy at 298.15 K (kcal/mol): -2091.754815834
Atomization free energy at 298.15 K (kcal/mol): -1917.7679054401