Molecule SMILES: CCN=C1NCC1(C)O
Rotational constants A, B, C (GHz): 2.98977, 0.95869, 0.86561
Dipole moment mu (Debye): 2.136
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1476.2816
Zero-point vibrational energy (Hartree): 0.180416
Internal energy at 0 K (Hartree): -420.402557
Internal energy at 298.15 K (Hartree): -420.392096
Enthalpy at 298.15 K (Hartree): -420.391152
Free energy at 298.15 K (Hartree): -420.438601
Heat capacity at 298.15 K (cal/mol K): 37.795
Atomization energy at 0 K (kcal/mol): -1936.711147132
Atomization energy at 298.15 K (kcal/mol): -1948.810148161
Atomization enthalpy at 298.15 K (kcal/mol): -1960.665048189
Atomization free energy at 298.15 K (kcal/mol): -1796.087007741