Molecule SMILES: Cc1c(onn1)N(C)C
Rotational constants A, B, C (GHz): 2.55716, 1.5364, 0.98341
Dipole moment mu (Debye): 5.2797
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1192.1862
Zero-point vibrational energy (Hartree): 0.146051
Internal energy at 0 K (Hartree): -435.244417
Internal energy at 298.15 K (Hartree): -435.23494
Enthalpy at 298.15 K (Hartree): -435.233996
Free energy at 298.15 K (Hartree): -435.279094
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1689.215322442
Atomization energy at 298.15 K (kcal/mol): -1699.265506586
Atomization enthalpy at 298.15 K (kcal/mol): -1709.341418599
Atomization free energy at 298.15 K (kcal/mol): -1567.481713987