Molecule SMILES: O=C1CC2COC2CN1
Rotational constants A, B, C (GHz): 3.61021, 1.30928, 1.03831
Dipole moment mu (Debye): 2.0861
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1123.6649
Zero-point vibrational energy (Hartree): 0.150619
Internal energy at 0 K (Hartree): -439.109362
Internal energy at 298.15 K (Hartree): -439.101805
Enthalpy at 298.15 K (Hartree): -439.100861
Free energy at 298.15 K (Hartree): -439.14188
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1765.342204286
Atomization energy at 298.15 K (kcal/mol): -1776.597833219
Atomization enthalpy at 298.15 K (kcal/mol): -1786.673745232
Atomization free energy at 298.15 K (kcal/mol): -1642.6139940661