Molecule SMILES: CC1NC1C1(C)CO1
Rotational constants A, B, C (GHz): 3.22123, 1.60114, 1.53916
Dipole moment mu (Debye): 2.7042
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 963.7855
Zero-point vibrational energy (Hartree): 0.164408
Internal energy at 0 K (Hartree): -365.020831
Internal energy at 298.15 K (Hartree): -365.012349
Enthalpy at 298.15 K (Hartree): -365.011404
Free energy at 298.15 K (Hartree): -365.053588
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1749.969488804
Atomization energy at 298.15 K (kcal/mol): -1761.533224656
Atomization enthalpy at 298.15 K (kcal/mol): -1772.202132674
Atomization free energy at 298.15 K (kcal/mol): -1623.40343354