Molecule SMILES: CCC(C)C1=NCCO1
Rotational constants A, B, C (GHz): 3.5898, 0.95256, 0.82033
Dipole moment mu (Debye): 1.1699
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1497.6814
Zero-point vibrational energy (Hartree): 0.194244
Internal energy at 0 K (Hartree): -404.381443
Internal energy at 298.15 K (Hartree): -404.37149
Enthalpy at 298.15 K (Hartree): -404.370546
Free energy at 298.15 K (Hartree): -404.417369
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -2072.06609345
Atomization energy at 298.15 K (kcal/mol): -2085.3730493041
Atomization enthalpy at 298.15 K (kcal/mol): -2097.820945337
Atomization free energy at 298.15 K (kcal/mol): -1924.9905340301