Molecule SMILES: COC1C2NC1(C)C=C2
Rotational constants A, B, C (GHz): 2.62625, 1.51855, 1.19779
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1123.768
Zero-point vibrational energy (Hartree): 0.170578
Internal energy at 0 K (Hartree): -403.090605
Internal energy at 298.15 K (Hartree): -403.081978
Enthalpy at 298.15 K (Hartree): -403.081033
Free energy at 298.15 K (Hartree): -403.12378
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1889.905250822
Atomization energy at 298.15 K (kcal/mol): -1902.267178122
Atomization enthalpy at 298.15 K (kcal/mol): -1913.528454636
Atomization free energy at 298.15 K (kcal/mol): -1754.4743759151