Molecule SMILES: OC1C=CCCC2NC12
Rotational constants A, B, C (GHz): 2.25658, 1.8481, 1.30336
Dipole moment mu (Debye): 2.9799
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1042.3121
Zero-point vibrational energy (Hartree): 0.174079
Internal energy at 0 K (Hartree): -403.127832
Internal energy at 298.15 K (Hartree): -403.120155
Enthalpy at 298.15 K (Hartree): -403.119211
Free energy at 298.15 K (Hartree): -403.159562
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1913.2655283651
Atomization energy at 298.15 K (kcal/mol): -1926.2235892151
Atomization enthalpy at 298.15 K (kcal/mol): -1937.485493238
Atomization free energy at 298.15 K (kcal/mol): -1776.927902953