Molecule SMILES: CCC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 5.4006, 1.23464, 1.0836
Dipole moment mu (Debye): 3.9689
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1111.5482
Zero-point vibrational energy (Hartree): 0.143074
Internal energy at 0 K (Hartree): -363.896779
Internal energy at 298.15 K (Hartree): -363.889015
Enthalpy at 298.15 K (Hartree): -363.888071
Free energy at 298.15 K (Hartree): -363.929365
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1672.46836225
Atomization energy at 298.15 K (kcal/mol): -1682.705544076
Atomization enthalpy at 298.15 K (kcal/mol): -1692.189087593
Atomization free energy at 298.15 K (kcal/mol): -1559.1659647191