Molecule SMILES: CC#CCC1(C)NC1C
Rotational constants A, B, C (GHz): 3.47966, 0.7657, 0.7107
Dipole moment mu (Debye): 1.3845
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1726.8157
Zero-point vibrational energy (Hartree): 0.191469
Internal energy at 0 K (Hartree): -367.176102
Internal energy at 298.15 K (Hartree): -367.164996
Enthalpy at 298.15 K (Hartree): -367.164051
Free energy at 298.15 K (Hartree): -367.213731
Heat capacity at 298.15 K (cal/mol K): 39.26
Atomization energy at 0 K (kcal/mol): -2079.8886206441
Atomization energy at 298.15 K (kcal/mol): -2092.4726861301
Atomization enthalpy at 298.15 K (kcal/mol): -2104.919954654
Atomization free energy at 298.15 K (kcal/mol): -1934.1377327231