Molecule SMILES: CC(C)N=C1C=CCO1
Rotational constants A, B, C (GHz): 3.94515, 0.89627, 0.87214
Dipole moment mu (Debye): 2.8114
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1457.116
Zero-point vibrational energy (Hartree): 0.170427
Internal energy at 0 K (Hartree): -403.177779
Internal energy at 298.15 K (Hartree): -403.168584
Enthalpy at 298.15 K (Hartree): -403.16764
Free energy at 298.15 K (Hartree): -403.213506
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1944.607720388
Atomization energy at 298.15 K (kcal/mol): -1956.6132225761
Atomization enthalpy at 298.15 K (kcal/mol): -1967.875126599
Atomization free energy at 298.15 K (kcal/mol): -1810.778248449