Molecule SMILES: COCC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.97354, 0.97832, 0.87413
Dipole moment mu (Debye): 1.4901
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1383.7883
Zero-point vibrational energy (Hartree): 0.171795
Internal energy at 0 K (Hartree): -403.112331
Internal energy at 298.15 K (Hartree): -403.103759
Enthalpy at 298.15 K (Hartree): -403.102815
Free energy at 298.15 K (Hartree): -403.146082
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1903.538511356
Atomization energy at 298.15 K (kcal/mol): -1915.9349516511
Atomization enthalpy at 298.15 K (kcal/mol): -1927.196855674
Atomization free energy at 298.15 K (kcal/mol): -1768.4690816331