Molecule SMILES: CC1CCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.84934, 1.3989, 0.98364
Dipole moment mu (Debye): 3.291
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1188.0829
Zero-point vibrational energy (Hartree): 0.148247
Internal energy at 0 K (Hartree): -439.149645
Internal energy at 298.15 K (Hartree): -439.141224
Enthalpy at 298.15 K (Hartree): -439.140279
Free energy at 298.15 K (Hartree): -439.183268
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1790.6201493331
Atomization energy at 298.15 K (kcal/mol): -1801.3336104901
Atomization enthalpy at 298.15 K (kcal/mol): -1811.4088949941
Atomization free energy at 298.15 K (kcal/mol): -1668.5853365581