Molecule SMILES: CC1CC(=N)OC1CO
Rotational constants A, B, C (GHz): 1.93264, 1.5707, 0.96392
Dipole moment mu (Debye): 2.5073
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1254.147
Zero-point vibrational energy (Hartree): 0.1717
Internal energy at 0 K (Hartree): -440.309858
Internal energy at 298.15 K (Hartree): -440.30089
Enthalpy at 298.15 K (Hartree): -440.299946
Free energy at 298.15 K (Hartree): -440.34359
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1890.8126288361
Atomization energy at 298.15 K (kcal/mol): -1902.959948058
Atomization enthalpy at 298.15 K (kcal/mol): -1914.221852081
Atomization free energy at 298.15 K (kcal/mol): -1755.4752527701