Molecule SMILES: C1CNc2c1n[nH]c2O
Rotational constants A, B, C (GHz): 3.19952, 1.55726, 1.07172
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1066.6138
Zero-point vibrational energy (Hartree): 0.128023
Internal energy at 0 K (Hartree): -434.068669
Internal energy at 298.15 K (Hartree): -434.061231
Enthalpy at 298.15 K (Hartree): -434.060286
Free energy at 298.15 K (Hartree): -434.100358
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1579.274490624
Atomization energy at 298.15 K (kcal/mol): -1588.827060131
Atomization enthalpy at 298.15 K (kcal/mol): -1597.716352625
Atomization free energy at 298.15 K (kcal/mol): -1469.0368470491