Molecule SMILES: N=C1OCC1C1CC1
Rotational constants A, B, C (GHz): 4.01011, 1.48813, 1.1543
Dipole moment mu (Debye): 2.4967
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1030.0817
Zero-point vibrational energy (Hartree): 0.143025
Internal energy at 0 K (Hartree): -363.845548
Internal energy at 298.15 K (Hartree): -363.838069
Enthalpy at 298.15 K (Hartree): -363.837125
Free energy at 298.15 K (Hartree): -363.877967
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1640.320448671
Atomization energy at 298.15 K (kcal/mol): -1650.736470562
Atomization enthalpy at 298.15 K (kcal/mol): -1660.220014079
Atomization free energy at 298.15 K (kcal/mol): -1526.913257137