Molecule SMILES: C1OC1C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.83863, 1.3507, 1.20889
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1063.8039
Zero-point vibrational energy (Hartree): 0.147691
Internal energy at 0 K (Hartree): -401.829417
Internal energy at 298.15 K (Hartree): -401.822005
Enthalpy at 298.15 K (Hartree): -401.82106
Free energy at 298.15 K (Hartree): -401.861444
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1726.350050044
Atomization energy at 298.15 K (kcal/mol): -1737.6972952911
Atomization enthalpy at 298.15 K (kcal/mol): -1747.772579795
Atomization free energy at 298.15 K (kcal/mol): -1603.5697565771