Molecule SMILES: ON=C1CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.15988, 1.05154, 0.87709
Dipole moment mu (Debye): 2.56
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1272.6372
Zero-point vibrational energy (Hartree): 0.136636
Internal energy at 0 K (Hartree): -455.121806
Internal energy at 298.15 K (Hartree): -455.113557
Enthalpy at 298.15 K (Hartree): -455.112613
Free energy at 298.15 K (Hartree): -455.155034
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1624.546754938
Atomization energy at 298.15 K (kcal/mol): -1634.47896739
Atomization enthalpy at 298.15 K (kcal/mol): -1643.961883398
Atomization free energy at 298.15 K (kcal/mol): -1508.6414500751