Molecule SMILES: CCCC12OC1C1NC21
Rotational constants A, B, C (GHz): 3.94879, 0.95997, 0.88457
Dipole moment mu (Debye): 3.3924
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1398.9909
Zero-point vibrational energy (Hartree): 0.169495
Internal energy at 0 K (Hartree): -403.050053
Internal energy at 298.15 K (Hartree): -403.041369
Enthalpy at 298.15 K (Hartree): -403.040425
Free energy at 298.15 K (Hartree): -403.083935
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1864.4585058541
Atomization energy at 298.15 K (kcal/mol): -1876.784665141
Atomization enthalpy at 298.15 K (kcal/mol): -1888.046569164
Atomization free energy at 298.15 K (kcal/mol): -1729.47127981