Molecule SMILES: CC1NC1(CCO)C#C
Rotational constants A, B, C (GHz): 1.90608, 1.20087, 0.8399
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1432.3097
Zero-point vibrational energy (Hartree): 0.168286
Internal energy at 0 K (Hartree): -403.08655
Internal energy at 298.15 K (Hartree): -403.076099
Enthalpy at 298.15 K (Hartree): -403.075155
Free energy at 298.15 K (Hartree): -403.122186
Heat capacity at 298.15 K (cal/mol K): 37.907
Atomization energy at 0 K (kcal/mol): -1887.360701827
Atomization energy at 298.15 K (kcal/mol): -1898.5780527111
Atomization enthalpy at 298.15 K (kcal/mol): -1909.839956734
Atomization free energy at 298.15 K (kcal/mol): -1753.474126569