Molecule SMILES: O=C1NC=C2CC=CC12
Rotational constants A, B, C (GHz): 3.31536, 1.59489, 1.13649
Dipole moment mu (Debye): 3.2808
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1026.8778
Zero-point vibrational energy (Hartree): 0.126777
Internal energy at 0 K (Hartree): -400.792754
Internal energy at 298.15 K (Hartree): -400.785802
Enthalpy at 298.15 K (Hartree): -400.784858
Free energy at 298.15 K (Hartree): -400.824093
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1703.686307491
Atomization energy at 298.15 K (kcal/mol): -1713.54510139
Atomization enthalpy at 298.15 K (kcal/mol): -1722.435021393
Atomization free energy at 298.15 K (kcal/mol): -1593.845249604