Molecule SMILES: CC(C)C1NC1(C)CO
Rotational constants A, B, C (GHz): 3.08066, 0.87367, 0.81827
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1565.8981
Zero-point vibrational energy (Hartree): 0.214917
Internal energy at 0 K (Hartree): -405.531388
Internal energy at 298.15 K (Hartree): -405.52014
Enthalpy at 298.15 K (Hartree): -405.519196
Free energy at 298.15 K (Hartree): -405.567946
Heat capacity at 298.15 K (cal/mol K): 41.097
Atomization energy at 0 K (kcal/mol): -2165.815310541
Atomization energy at 298.15 K (kcal/mol): -2180.0867477281
Atomization enthalpy at 298.15 K (kcal/mol): -2193.720635771
Atomization free energy at 298.15 K (kcal/mol): -2005.765375037