Molecule SMILES: COCC1NC1C1CC1
Rotational constants A, B, C (GHz): 2.54615, 0.9504, 0.75015
Dipole moment mu (Debye): 0.5046
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1591.8796
Zero-point vibrational energy (Hartree): 0.193527
Internal energy at 0 K (Hartree): -404.291512
Internal energy at 298.15 K (Hartree): -404.281638
Enthalpy at 298.15 K (Hartree): -404.280693
Free energy at 298.15 K (Hartree): -404.327716
Heat capacity at 298.15 K (cal/mol K): 35.655
Atomization energy at 0 K (kcal/mol): -2015.633581571
Atomization energy at 298.15 K (kcal/mol): -2028.990110636
Atomization enthalpy at 298.15 K (kcal/mol): -2041.43737916
Atomization free energy at 298.15 K (kcal/mol): -1868.7324696531