Molecule SMILES: COCC1NC1C(C)C
Rotational constants A, B, C (GHz): 3.17485, 0.74816, 0.67853
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1804.0022
Zero-point vibrational energy (Hartree): 0.215454
Internal energy at 0 K (Hartree): -405.517198
Internal energy at 298.15 K (Hartree): -405.506176
Enthalpy at 298.15 K (Hartree): -405.505232
Free energy at 298.15 K (Hartree): -405.554076
Heat capacity at 298.15 K (cal/mol K): 39.462
Atomization energy at 0 K (kcal/mol): -2156.910957831
Atomization energy at 298.15 K (kcal/mol): -2171.324212052
Atomization enthalpy at 298.15 K (kcal/mol): -2184.958100095
Atomization free energy at 298.15 K (kcal/mol): -1997.0618252071