Molecule SMILES: CC#CC1=NCC(C)O1
Rotational constants A, B, C (GHz): 4.69373, 0.7874, 0.70859
Dipole moment mu (Debye): 1.2824
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1641.7575
Zero-point vibrational energy (Hartree): 0.146528
Internal energy at 0 K (Hartree): -401.95128
Internal energy at 298.15 K (Hartree): -401.941694
Enthalpy at 298.15 K (Hartree): -401.94075
Free energy at 298.15 K (Hartree): -401.988929
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1802.820179311
Atomization energy at 298.15 K (kcal/mol): -1812.803219992
Atomization enthalpy at 298.15 K (kcal/mol): -1822.879132005
Atomization free energy at 298.15 K (kcal/mol): -1683.567741442