Molecule SMILES: O=C1NC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.43825, 1.74661, 1.16154
Dipole moment mu (Debye): 3.8265
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1040.5295
Zero-point vibrational energy (Hartree): 0.124821
Internal energy at 0 K (Hartree): -400.739655
Internal energy at 298.15 K (Hartree): -400.731884
Enthalpy at 298.15 K (Hartree): -400.730939
Free energy at 298.15 K (Hartree): -400.772064
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1670.3662071001
Atomization energy at 298.15 K (kcal/mol): -1679.711071128
Atomization enthalpy at 298.15 K (kcal/mol): -1688.600363622
Atomization free energy at 298.15 K (kcal/mol): -1561.196583843