Molecule SMILES: CCOC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.96388, 0.99253, 0.88086
Dipole moment mu (Debye): 1.888
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1387.1848
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -403.112561
Internal energy at 298.15 K (Hartree): -403.103897
Enthalpy at 298.15 K (Hartree): -403.102953
Free energy at 298.15 K (Hartree): -403.146652
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1903.6828384261
Atomization energy at 298.15 K (kcal/mol): -1916.0215478931
Atomization enthalpy at 298.15 K (kcal/mol): -1927.283451916
Atomization free energy at 298.15 K (kcal/mol): -1768.826761763