Molecule SMILES: Cc1cn[nH]c1COC
Rotational constants A, B, C (GHz): 3.12458, 1.05297, 0.80358
Dipole moment mu (Debye): 3.5591
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1434.8146
Zero-point vibrational energy (Hartree): 0.159625
Internal energy at 0 K (Hartree): -419.222007
Internal energy at 298.15 K (Hartree): -419.212508
Enthalpy at 298.15 K (Hartree): -419.211563
Free energy at 298.15 K (Hartree): -419.257526
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1823.7570170961
Atomization energy at 298.15 K (kcal/mol): -1834.6825762951
Atomization enthalpy at 298.15 K (kcal/mol): -1845.350856804
Atomization free energy at 298.15 K (kcal/mol): -1696.1743972521