Molecule SMILES: O=C1CCC2NC12C#C
Rotational constants A, B, C (GHz): 2.67364, 1.61659, 1.15711
Dipole moment mu (Debye): 3.361
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1054.3464
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -400.720013
Internal energy at 298.15 K (Hartree): -400.712121
Enthalpy at 298.15 K (Hartree): -400.711176
Free energy at 298.15 K (Hartree): -400.752376
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1658.040675322
Atomization energy at 298.15 K (kcal/mol): -1667.309610761
Atomization enthalpy at 298.15 K (kcal/mol): -1676.198903255
Atomization free energy at 298.15 K (kcal/mol): -1548.8421866511