Molecule SMILES: CC1(CO1)C1=NCCO1
Rotational constants A, B, C (GHz): 3.45261, 1.24422, 1.03476
Dipole moment mu (Debye): 2.1764
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1189.7519
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -439.082064
Internal energy at 298.15 K (Hartree): -439.073449
Enthalpy at 298.15 K (Hartree): -439.072505
Free energy at 298.15 K (Hartree): -439.116376
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1748.212463604
Atomization energy at 298.15 K (kcal/mol): -1758.804188015
Atomization enthalpy at 298.15 K (kcal/mol): -1768.880100028
Atomization free energy at 298.15 K (kcal/mol): -1626.61000453