Molecule SMILES: CC1(CCOC(=O)N1)C
Rotational constants A, B, C (GHz): 2.54571, 1.39623, 1.135
Dipole moment mu (Debye): 5.3684
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1161.9705
Zero-point vibrational energy (Hartree): 0.171546
Internal energy at 0 K (Hartree): -440.348771
Internal energy at 298.15 K (Hartree): -440.33987
Enthalpy at 298.15 K (Hartree): -440.338926
Free energy at 298.15 K (Hartree): -440.382297
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1915.2308865531
Atomization energy at 298.15 K (kcal/mol): -1927.4202488781
Atomization enthalpy at 298.15 K (kcal/mol): -1938.6821529011
Atomization free energy at 298.15 K (kcal/mol): -1779.764243633