Molecule SMILES: O=C1C=CCCC2NC12
Rotational constants A, B, C (GHz): 2.42156, 1.7382, 1.18783
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1059.5409
Zero-point vibrational energy (Hartree): 0.15036
Internal energy at 0 K (Hartree): -401.95321
Internal energy at 298.15 K (Hartree): -401.945696
Enthalpy at 298.15 K (Hartree): -401.944751
Free energy at 298.15 K (Hartree): -401.985292
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1804.0312716811
Atomization energy at 298.15 K (kcal/mol): -1815.31451101
Atomization enthalpy at 298.15 K (kcal/mol): -1825.389795514
Atomization free energy at 298.15 K (kcal/mol): -1681.285491209