Molecule SMILES: C1CC2NC2COCO1
Rotational constants A, B, C (GHz): 2.28569, 1.85944, 1.32094
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1031.9065
Zero-point vibrational energy (Hartree): 0.173967
Internal energy at 0 K (Hartree): -440.245429
Internal energy at 298.15 K (Hartree): -440.237641
Enthalpy at 298.15 K (Hartree): -440.236697
Free energy at 298.15 K (Hartree): -440.277596
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1850.382851475
Atomization energy at 298.15 K (kcal/mol): -1863.2706313171
Atomization enthalpy at 298.15 K (kcal/mol): -1874.53253534
Atomization free energy at 298.15 K (kcal/mol): -1714.0634238241