Molecule SMILES: CC(C)CC1NC1C#C
Rotational constants A, B, C (GHz): 2.99056, 0.86097, 0.73037
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1627.1305
Zero-point vibrational energy (Hartree): 0.192042
Internal energy at 0 K (Hartree): -367.160093
Internal energy at 298.15 K (Hartree): -367.149709
Enthalpy at 298.15 K (Hartree): -367.148764
Free energy at 298.15 K (Hartree): -367.196083
Heat capacity at 298.15 K (cal/mol K): 38.497
Atomization energy at 0 K (kcal/mol): -2069.8428290631
Atomization energy at 298.15 K (kcal/mol): -2082.879956047
Atomization enthalpy at 298.15 K (kcal/mol): -2095.327224571
Atomization free energy at 298.15 K (kcal/mol): -1923.0634538911