Molecule SMILES: NC(=O)C1COC1C#N
Rotational constants A, B, C (GHz): 2.18202, 1.57554, 1.10433
Dipole moment mu (Debye): 5.8158
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1088.7643
Zero-point vibrational energy (Hartree): 0.112074
Internal energy at 0 K (Hartree): -453.95627
Internal energy at 298.15 K (Hartree): -453.94737
Enthalpy at 298.15 K (Hartree): -453.946426
Free energy at 298.15 K (Hartree): -453.991299
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1521.0140450281
Atomization energy at 298.15 K (kcal/mol): -1528.760643633
Atomization enthalpy at 298.15 K (kcal/mol): -1537.057567631
Atomization free energy at 298.15 K (kcal/mol): -1419.609845646