Molecule SMILES: C1C2COCC=CCN12
Rotational constants A, B, C (GHz): 2.60255, 1.70557, 1.22237
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1064.6751
Zero-point vibrational energy (Hartree): 0.173085
Internal energy at 0 K (Hartree): -403.102182
Internal energy at 298.15 K (Hartree): -403.094401
Enthalpy at 298.15 K (Hartree): -403.093457
Free energy at 298.15 K (Hartree): -403.134256
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1897.1699225151
Atomization energy at 298.15 K (kcal/mol): -1910.062722429
Atomization enthalpy at 298.15 K (kcal/mol): -1921.324626452
Atomization free energy at 298.15 K (kcal/mol): -1761.048160199