Molecule SMILES: CC1NC1(C)CO
Rotational constants A, B, C (GHz): 4.95259, 1.72555, 1.54319
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 867.5917
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -326.952797
Internal energy at 298.15 K (Hartree): -326.944295
Enthalpy at 298.15 K (Hartree): -326.943351
Free energy at 298.15 K (Hartree): -326.985399
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1611.125592446
Atomization energy at 298.15 K (kcal/mol): -1621.787597865
Atomization enthalpy at 298.15 K (kcal/mol): -1631.864764896
Atomization free energy at 298.15 K (kcal/mol): -1493.589391692