Molecule SMILES: O=CNC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.92901, 1.06068, 0.95509
Dipole moment mu (Debye): 3.7861
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1249.8645
Zero-point vibrational energy (Hartree): 0.149282
Internal energy at 0 K (Hartree): -401.968201
Internal energy at 298.15 K (Hartree): -401.96025
Enthalpy at 298.15 K (Hartree): -401.959306
Free energy at 298.15 K (Hartree): -402.001814
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1813.4382591
Atomization energy at 298.15 K (kcal/mol): -1824.447276996
Atomization enthalpy at 298.15 K (kcal/mol): -1834.523189009
Atomization free energy at 298.15 K (kcal/mol): -1691.653194907