Molecule SMILES: CN1CC2OC2(C)C1=O
Rotational constants A, B, C (GHz): 2.67976, 1.657, 1.16027
Dipole moment mu (Debye): 3.6967
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1083.4563
Zero-point vibrational energy (Hartree): 0.14724
Internal energy at 0 K (Hartree): -439.115811
Internal energy at 298.15 K (Hartree): -439.107114
Enthalpy at 298.15 K (Hartree): -439.10617
Free energy at 298.15 K (Hartree): -439.148968
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1769.3890098271
Atomization energy at 298.15 K (kcal/mol): -1779.9292785
Atomization enthalpy at 298.15 K (kcal/mol): -1790.005190513
Atomization free energy at 298.15 K (kcal/mol): -1647.061777858