Molecule SMILES: CC(C)C1NC1C1CO1
Rotational constants A, B, C (GHz): 3.02529, 0.94869, 0.79624
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1510.4396
Zero-point vibrational energy (Hartree): 0.192856
Internal energy at 0 K (Hartree): -404.303844
Internal energy at 298.15 K (Hartree): -404.293957
Enthalpy at 298.15 K (Hartree): -404.293013
Free energy at 298.15 K (Hartree): -404.339297
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -2023.3720225591
Atomization energy at 298.15 K (kcal/mol): -2036.720394007
Atomization enthalpy at 298.15 K (kcal/mol): -2049.16829004
Atomization free energy at 298.15 K (kcal/mol): -1875.999651382