Molecule SMILES: OCCC1(CC1)OC=N
Rotational constants A, B, C (GHz): 1.95565, 1.13987, 0.80859
Dipole moment mu (Debye): 2.1494
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1457.4029
Zero-point vibrational energy (Hartree): 0.168823
Internal energy at 0 K (Hartree): -440.25966
Internal energy at 298.15 K (Hartree): -440.249608
Enthalpy at 298.15 K (Hartree): -440.248663
Free energy at 298.15 K (Hartree): -440.295485
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -1859.3129320541
Atomization energy at 298.15 K (kcal/mol): -1870.7800315201
Atomization enthalpy at 298.15 K (kcal/mol): -1882.041308034
Atomization free energy at 298.15 K (kcal/mol): -1725.2889323251