Molecule SMILES: C1CC1(CO)NC=O
Rotational constants A, B, C (GHz): 2.55616, 1.81368, 1.35104
Dipole moment mu (Debye): 2.8727
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 964.3067
Zero-point vibrational energy (Hartree): 0.141196
Internal energy at 0 K (Hartree): -401.002402
Internal energy at 298.15 K (Hartree): -400.993688
Enthalpy at 298.15 K (Hartree): -400.992744
Free energy at 298.15 K (Hartree): -401.036084
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1602.0718925941
Atomization energy at 298.15 K (kcal/mol): -1611.712313361
Atomization enthalpy at 298.15 K (kcal/mol): -1621.195856878
Atomization free energy at 298.15 K (kcal/mol): -1489.201221255