Molecule SMILES: O=C1C2CC2N1CC#C
Rotational constants A, B, C (GHz): 2.65506, 1.42475, 1.14371
Dipole moment mu (Debye): 3.4777
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1091.6064
Zero-point vibrational energy (Hartree): 0.123331
Internal energy at 0 K (Hartree): -400.697852
Internal energy at 298.15 K (Hartree): -400.689647
Enthalpy at 298.15 K (Hartree): -400.688703
Free energy at 298.15 K (Hartree): -400.731245
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1644.1344483731
Atomization energy at 298.15 K (kcal/mol): -1653.2069734951
Atomization enthalpy at 298.15 K (kcal/mol): -1662.096893498
Atomization free energy at 298.15 K (kcal/mol): -1535.582293972