Molecule SMILES: c1c(c(c[nH]1)O)N2CC2
Rotational constants A, B, C (GHz): 2.98248, 1.37441, 1.01558
Dipole moment mu (Debye): 3.0771
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1156.9497
Zero-point vibrational energy (Hartree): 0.137175
Internal energy at 0 K (Hartree): -417.997024
Internal energy at 298.15 K (Hartree): -417.988887
Enthalpy at 298.15 K (Hartree): -417.987943
Free energy at 298.15 K (Hartree): -418.030579
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1682.9207796631
Atomization energy at 298.15 K (kcal/mol): -1692.923900632
Atomization enthalpy at 298.15 K (kcal/mol): -1702.40681664
Atomization free energy at 298.15 K (kcal/mol): -1567.476693915