Molecule SMILES: OCC1(CC1)OC=N
Rotational constants A, B, C (GHz): 2.7934, 1.74018, 1.26019
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 994.5497
Zero-point vibrational energy (Hartree): 0.140749
Internal energy at 0 K (Hartree): -400.972753
Internal energy at 298.15 K (Hartree): -400.9642
Enthalpy at 298.15 K (Hartree): -400.963256
Free energy at 298.15 K (Hartree): -401.006087
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1583.4668782531
Atomization energy at 298.15 K (kcal/mol): -1593.208327969
Atomization enthalpy at 298.15 K (kcal/mol): -1602.691871486
Atomization free energy at 298.15 K (kcal/mol): -1470.3778337821