Molecule SMILES: CC1=NCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.942, 1.58239, 1.24727
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1074.3691
Zero-point vibrational energy (Hartree): 0.172577
Internal energy at 0 K (Hartree): -403.158364
Internal energy at 298.15 K (Hartree): -403.150463
Enthalpy at 298.15 K (Hartree): -403.149519
Free energy at 298.15 K (Hartree): -403.190561
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1932.424633153
Atomization energy at 298.15 K (kcal/mol): -1945.2421319871
Atomization enthalpy at 298.15 K (kcal/mol): -1956.50403601
Atomization free energy at 298.15 K (kcal/mol): -1796.380054444