Molecule SMILES: CC1(C)CC2NC2CO1
Rotational constants A, B, C (GHz): 2.75963, 1.44694, 1.31048
Dipole moment mu (Debye): 1.8889
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1107.776
Zero-point vibrational energy (Hartree): 0.195394
Internal energy at 0 K (Hartree): -404.336135
Internal energy at 298.15 K (Hartree): -404.327596
Enthalpy at 298.15 K (Hartree): -404.326652
Free energy at 298.15 K (Hartree): -404.368418
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -2043.6349156781
Atomization energy at 298.15 K (kcal/mol): -2057.8291692581
Atomization enthalpy at 298.15 K (kcal/mol): -2070.277065291
Atomization free energy at 298.15 K (kcal/mol): -1894.2733409711