Molecule SMILES: COC1C2NC1C(C)=C2
Rotational constants A, B, C (GHz): 3.59234, 1.10002, 1.05012
Dipole moment mu (Debye): 2.1295
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1263.2446
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -403.089965
Internal energy at 298.15 K (Hartree): -403.081337
Enthalpy at 298.15 K (Hartree): -403.080393
Free energy at 298.15 K (Hartree): -403.123304
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1889.503645062
Atomization energy at 298.15 K (kcal/mol): -1901.864944853
Atomization enthalpy at 298.15 K (kcal/mol): -1913.126848876
Atomization free energy at 298.15 K (kcal/mol): -1754.175681631