Molecule SMILES: CCC12NC1C1OC21C
Rotational constants A, B, C (GHz): 2.89378, 1.40365, 1.09457
Dipole moment mu (Debye): 3.5473
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1174.3038
Zero-point vibrational energy (Hartree): 0.168811
Internal energy at 0 K (Hartree): -403.057713
Internal energy at 298.15 K (Hartree): -403.048779
Enthalpy at 298.15 K (Hartree): -403.047835
Free energy at 298.15 K (Hartree): -403.091148
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1869.265224794
Atomization energy at 298.15 K (kcal/mol): -1881.4345068311
Atomization enthalpy at 298.15 K (kcal/mol): -1892.696410854
Atomization free energy at 298.15 K (kcal/mol): -1733.997502227