Molecule SMILES: O=C1CC=CC2NC2C1
Rotational constants A, B, C (GHz): 2.61828, 1.66869, 1.23401
Dipole moment mu (Debye): 3.6846
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1034.6108
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -401.947512
Internal energy at 298.15 K (Hartree): -401.939891
Enthalpy at 298.15 K (Hartree): -401.938947
Free energy at 298.15 K (Hartree): -401.980033
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1800.4557253991
Atomization energy at 298.15 K (kcal/mol): -1811.671821265
Atomization enthalpy at 298.15 K (kcal/mol): -1821.747733278
Atomization free energy at 298.15 K (kcal/mol): -1677.985421378