Molecule SMILES: O=C1NC2C=CCCC12
Rotational constants A, B, C (GHz): 3.3088, 1.41102, 1.08579
Dipole moment mu (Debye): 3.7081
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1103.4065
Zero-point vibrational energy (Hartree): 0.150342
Internal energy at 0 K (Hartree): -401.986755
Internal energy at 298.15 K (Hartree): -401.979211
Enthalpy at 298.15 K (Hartree): -401.978267
Free energy at 298.15 K (Hartree): -402.018993
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1825.081061086
Atomization energy at 298.15 K (kcal/mol): -1836.3454751451
Atomization enthalpy at 298.15 K (kcal/mol): -1846.421387158
Atomization free energy at 298.15 K (kcal/mol): -1702.4331720181