Molecule SMILES: CC(C)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.2218, 1.4236, 1.06931
Dipole moment mu (Debye): 1.6156
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1156.0553
Zero-point vibrational energy (Hartree): 0.187369
Internal energy at 0 K (Hartree): -366.237377
Internal energy at 298.15 K (Hartree): -366.227812
Enthalpy at 298.15 K (Hartree): -366.226868
Free energy at 298.15 K (Hartree): -366.2717
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1885.511432804
Atomization energy at 298.15 K (kcal/mol): -1898.172681897
Atomization enthalpy at 298.15 K (kcal/mol): -1910.028209434
Atomization free energy at 298.15 K (kcal/mol): -1746.5570948621