Molecule SMILES: CC1OC(=O)C1(C)N
Rotational constants A, B, C (GHz): 2.58195, 2.05599, 1.56774
Dipole moment mu (Debye): 4.3553
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 898.1802
Zero-point vibrational energy (Hartree): 0.141074
Internal energy at 0 K (Hartree): -401.027193
Internal energy at 298.15 K (Hartree): -401.018591
Enthalpy at 298.15 K (Hartree): -401.017647
Free energy at 298.15 K (Hartree): -401.059914
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1617.6284682131
Atomization energy at 298.15 K (kcal/mol): -1627.339169988
Atomization enthalpy at 298.15 K (kcal/mol): -1636.822713505
Atomization free energy at 298.15 K (kcal/mol): -1504.154760725