Molecule SMILES: CC(C)N=C1NCC1O
Rotational constants A, B, C (GHz): 3.05173, 0.92963, 0.82418
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1505.2619
Zero-point vibrational energy (Hartree): 0.180941
Internal energy at 0 K (Hartree): -420.397858
Internal energy at 298.15 K (Hartree): -420.387556
Enthalpy at 298.15 K (Hartree): -420.386612
Free energy at 298.15 K (Hartree): -420.433915
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -1933.762482341
Atomization energy at 298.15 K (kcal/mol): -1945.9612573011
Atomization enthalpy at 298.15 K (kcal/mol): -1957.816157329
Atomization free energy at 298.15 K (kcal/mol): -1793.146500567