Molecule SMILES: C1CC2(O1)C=CC1NC21
Rotational constants A, B, C (GHz): 3.55018, 1.44588, 1.27797
Dipole moment mu (Debye): 1.0273
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1029.9574
Zero-point vibrational energy (Hartree): 0.149416
Internal energy at 0 K (Hartree): -401.905906
Internal energy at 298.15 K (Hartree): -401.898656
Enthalpy at 298.15 K (Hartree): -401.897712
Free energy at 298.15 K (Hartree): -401.937808
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1774.3475859451
Atomization energy at 298.15 K (kcal/mol): -1785.7964876501
Atomization enthalpy at 298.15 K (kcal/mol): -1795.872399663
Atomization free energy at 298.15 K (kcal/mol): -1651.488853853