Molecule SMILES: C1CC23NC2C=CC3O1
Rotational constants A, B, C (GHz): 2.85283, 1.90181, 1.39157
Dipole moment mu (Debye): 0.6987
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 946.9079
Zero-point vibrational energy (Hartree): 0.151021
Internal energy at 0 K (Hartree): -401.931559
Internal energy at 298.15 K (Hartree): -401.924778
Enthalpy at 298.15 K (Hartree): -401.923834
Free energy at 298.15 K (Hartree): -401.962597
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1790.445074322
Atomization energy at 298.15 K (kcal/mol): -1802.1882777481
Atomization enthalpy at 298.15 K (kcal/mol): -1812.264189761
Atomization free energy at 298.15 K (kcal/mol): -1667.0441744541