Molecule SMILES: Cc1cnn(c1OC)C
Rotational constants A, B, C (GHz): 2.02958, 1.83362, 1.02356
Dipole moment mu (Debye): 2.7509
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1190.4405
Zero-point vibrational energy (Hartree): 0.158687
Internal energy at 0 K (Hartree): -419.221118
Internal energy at 298.15 K (Hartree): -419.211206
Enthalpy at 298.15 K (Hartree): -419.210262
Free energy at 298.15 K (Hartree): -419.25705
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1823.1991615951
Atomization energy at 298.15 K (kcal/mol): -1833.865559577
Atomization enthalpy at 298.15 K (kcal/mol): -1844.534467595
Atomization free energy at 298.15 K (kcal/mol): -1695.875702968