Molecule SMILES: CC#CC1C2NC2C1C
Rotational constants A, B, C (GHz): 2.96152, 1.03512, 0.91216
Dipole moment mu (Debye): 1.3625
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1393.0209
Zero-point vibrational energy (Hartree): 0.169929
Internal energy at 0 K (Hartree): -365.945319
Internal energy at 298.15 K (Hartree): -365.935699
Enthalpy at 298.15 K (Hartree): -365.934754
Free energy at 298.15 K (Hartree): -365.982038
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1935.412831011
Atomization energy at 298.15 K (kcal/mol): -1947.1522693831
Atomization enthalpy at 298.15 K (kcal/mol): -1958.413545897
Atomization free energy at 298.15 K (kcal/mol): -1802.4618716721