Molecule SMILES: CC1NC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.78973, 1.47845, 1.26407
Dipole moment mu (Debye): 2.4695
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1032.9276
Zero-point vibrational energy (Hartree): 0.16402
Internal energy at 0 K (Hartree): -365.01747
Internal energy at 298.15 K (Hartree): -365.008784
Enthalpy at 298.15 K (Hartree): -365.00784
Free energy at 298.15 K (Hartree): -365.050743
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1747.860431055
Atomization energy at 298.15 K (kcal/mol): -1759.296155071
Atomization enthalpy at 298.15 K (kcal/mol): -1769.965690598
Atomization free energy at 298.15 K (kcal/mol): -1621.618170435