Molecule SMILES: CC1OC1C1CN1
Rotational constants A, B, C (GHz): 5.28739, 2.04975, 1.79377
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 752.3138
Zero-point vibrational energy (Hartree): 0.137137
Internal energy at 0 K (Hartree): -325.72908
Internal energy at 298.15 K (Hartree): -325.722099
Enthalpy at 298.15 K (Hartree): -325.721154
Free energy at 298.15 K (Hartree): -325.759978
Heat capacity at 298.15 K (cal/mol K): 25.618
Atomization energy at 0 K (kcal/mol): -1471.0837814071
Atomization energy at 298.15 K (kcal/mol): -1480.923122527
Atomization enthalpy at 298.15 K (kcal/mol): -1489.813670039
Atomization free energy at 298.15 K (kcal/mol): -1365.849267089