Molecule SMILES: CCC1CCOC1=NC
Rotational constants A, B, C (GHz): 1.86673, 1.587, 0.96422
Dipole moment mu (Debye): 2.5859
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1319.206
Zero-point vibrational energy (Hartree): 0.194399
Internal energy at 0 K (Hartree): -404.376616
Internal energy at 298.15 K (Hartree): -404.366736
Enthalpy at 298.15 K (Hartree): -404.365792
Free energy at 298.15 K (Hartree): -404.412126
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -2069.0371075071
Atomization energy at 298.15 K (kcal/mol): -2082.3898715181
Atomization enthalpy at 298.15 K (kcal/mol): -2094.837767551
Atomization free energy at 298.15 K (kcal/mol): -1921.7005043431