Molecule SMILES: O=C1NC=CC11CO1
Rotational constants A, B, C (GHz): 3.35007, 2.45062, 1.56128
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 770.2675
Zero-point vibrational energy (Hartree): 0.096059
Internal energy at 0 K (Hartree): -398.613231
Internal energy at 298.15 K (Hartree): -398.606678
Enthalpy at 298.15 K (Hartree): -398.605734
Free energy at 298.15 K (Hartree): -398.643855
Heat capacity at 298.15 K (cal/mol K): 24.764
Atomization energy at 0 K (kcal/mol): -1358.548827383
Atomization energy at 298.15 K (kcal/mol): -1365.991084123
Atomization enthalpy at 298.15 K (kcal/mol): -1373.10264362
Atomization free energy at 298.15 K (kcal/mol): -1270.501157066