Molecule SMILES: CC1(CCC1O)C(N)=O
Rotational constants A, B, C (GHz): 2.36089, 1.39416, 1.16445
Dipole moment mu (Debye): 3.4623
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1154.3709
Zero-point vibrational energy (Hartree): 0.169659
Internal energy at 0 K (Hartree): -440.313326
Internal energy at 298.15 K (Hartree): -440.303322
Enthalpy at 298.15 K (Hartree): -440.302378
Free energy at 298.15 K (Hartree): -440.348246
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -1892.9888300481
Atomization energy at 298.15 K (kcal/mol): -1904.486049946
Atomization enthalpy at 298.15 K (kcal/mol): -1915.747953969
Atomization free energy at 298.15 K (kcal/mol): -1758.3969346741