Molecule SMILES: CC1(CC1O)NC=O
Rotational constants A, B, C (GHz): 3.31729, 1.58579, 1.27372
Dipole moment mu (Debye): 2.5028
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 983.4905
Zero-point vibrational energy (Hartree): 0.140548
Internal energy at 0 K (Hartree): -401.003111
Internal energy at 298.15 K (Hartree): -400.994379
Enthalpy at 298.15 K (Hartree): -400.993435
Free energy at 298.15 K (Hartree): -401.036172
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1602.5167964751
Atomization energy at 298.15 K (kcal/mol): -1612.14592208
Atomization enthalpy at 298.15 K (kcal/mol): -1621.629465597
Atomization free energy at 298.15 K (kcal/mol): -1489.2564420471