Molecule SMILES: O=C1NC=CC2CC12
Rotational constants A, B, C (GHz): 3.39461, 2.36662, 1.55564
Dipole moment mu (Debye): 3.1163
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 798.2603
Zero-point vibrational energy (Hartree): 0.121934
Internal energy at 0 K (Hartree): -362.70249
Internal energy at 298.15 K (Hartree): -362.696178
Enthalpy at 298.15 K (Hartree): -362.695234
Free energy at 298.15 K (Hartree): -362.732787
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1550.892886063
Atomization energy at 298.15 K (kcal/mol): -1560.264105469
Atomization enthalpy at 298.15 K (kcal/mol): -1568.561656976
Atomization free energy at 298.15 K (kcal/mol): -1449.525082203