Molecule SMILES: CC1(O)CCCC2NC12
Rotational constants A, B, C (GHz): 2.35767, 1.62411, 1.27805
Dipole moment mu (Debye): 0.3133
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1106.4201
Zero-point vibrational energy (Hartree): 0.195764
Internal energy at 0 K (Hartree): -404.346674
Internal energy at 298.15 K (Hartree): -404.338014
Enthalpy at 298.15 K (Hartree): -404.33707
Free energy at 298.15 K (Hartree): -404.379223
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -2050.2482330291
Atomization energy at 298.15 K (kcal/mol): -2064.36655802
Atomization enthalpy at 298.15 K (kcal/mol): -2076.814454053
Atomization free energy at 298.15 K (kcal/mol): -1901.0535757161