Molecule SMILES: CC1NC1(C)C=O
Rotational constants A, B, C (GHz): 4.10365, 2.15717, 1.72054
Dipole moment mu (Debye): 2.2596
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 779.3233
Zero-point vibrational energy (Hartree): 0.135142
Internal energy at 0 K (Hartree): -325.773278
Internal energy at 298.15 K (Hartree): -325.765395
Enthalpy at 298.15 K (Hartree): -325.764451
Free energy at 298.15 K (Hartree): -325.805058
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1498.818424189
Atomization energy at 298.15 K (kcal/mol): -1508.091752191
Atomization enthalpy at 298.15 K (kcal/mol): -1516.982927212
Atomization free energy at 298.15 K (kcal/mol): -1394.137372809