Molecule SMILES: CC1(NC11COC1)C#C
Rotational constants A, B, C (GHz): 2.68751, 1.3338, 1.07809
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1165.0571
Zero-point vibrational energy (Hartree): 0.145426
Internal energy at 0 K (Hartree): -401.865404
Internal energy at 298.15 K (Hartree): -401.856349
Enthalpy at 298.15 K (Hartree): -401.855405
Free energy at 298.15 K (Hartree): -401.8991
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1748.932216427
Atomization energy at 298.15 K (kcal/mol): -1759.2484643871
Atomization enthalpy at 298.15 K (kcal/mol): -1769.3243764
Atomization free energy at 298.15 K (kcal/mol): -1627.199235481