Molecule SMILES: COC1(C)C=CC2NC12
Rotational constants A, B, C (GHz): 2.80208, 1.38416, 1.32538
Dipole moment mu (Debye): 1.8738
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1099.0847
Zero-point vibrational energy (Hartree): 0.170398
Internal energy at 0 K (Hartree): -403.110425
Internal energy at 298.15 K (Hartree): -403.101635
Enthalpy at 298.15 K (Hartree): -403.100691
Free energy at 298.15 K (Hartree): -403.144041
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1902.3424792021
Atomization energy at 298.15 K (kcal/mol): -1914.6021225351
Atomization enthalpy at 298.15 K (kcal/mol): -1925.864026558
Atomization free energy at 298.15 K (kcal/mol): -1767.1883357641