Molecule SMILES: O=C1CN2C(CC12)C#C
Rotational constants A, B, C (GHz): 5.09013, 1.0309, 0.93277
Dipole moment mu (Debye): 1.5231
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1217.8396
Zero-point vibrational energy (Hartree): 0.122911
Internal energy at 0 K (Hartree): -400.677933
Internal energy at 298.15 K (Hartree): -400.669981
Enthalpy at 298.15 K (Hartree): -400.669037
Free energy at 298.15 K (Hartree): -400.710958
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1631.635096602
Atomization energy at 298.15 K (kcal/mol): -1640.866381501
Atomization enthalpy at 298.15 K (kcal/mol): -1649.756301504
Atomization free energy at 298.15 K (kcal/mol): -1522.852018889