Molecule SMILES: N=C1OC2C=CCCC12
Rotational constants A, B, C (GHz): 3.28776, 1.44885, 1.11316
Dipole moment mu (Debye): 2.9755
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1092.1454
Zero-point vibrational energy (Hartree): 0.15048
Internal energy at 0 K (Hartree): -401.965415
Internal energy at 298.15 K (Hartree): -401.958092
Enthalpy at 298.15 K (Hartree): -401.957148
Free energy at 298.15 K (Hartree): -401.997398
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1811.690019026
Atomization energy at 298.15 K (kcal/mol): -1823.093112574
Atomization enthalpy at 298.15 K (kcal/mol): -1833.169024587
Atomization free energy at 298.15 K (kcal/mol): -1688.882115163